From owner-chemistry@ccl.net Fri Aug 17 00:53:00 2012 From: "Andreas Klamt klamt ~ cosmologic.de" To: CCL Subject: CCL: Dipole Moment Question Message-Id: <-47373-120817005156-13785-7LerRpXw+1ye7Q/7HTsrXw+*+server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 17 Aug 2012 06:51:55 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt : cosmologic.de] Hi Mark, I have a simple model, which results in such form, but I have no expalantion, why this model is so accurately describing your data: - Let us assume that we have a system consisting of a part A and a part B separated by a bond of length l. - Let us assume that we have have partial charges q and -q located on A and B - Let us assume that the electronic energy E_el of the system (excluding Coulomb energy) depends linearly on the charge separtion q and the bond distance l and that there is a cross term proportionally to ql, i.e.: E_el = E_el,0+aq+bl+cql - Let us assume that the Coulomb energy due to the charge separation is well described by the first order (point charge) term: E_coulomb =- q²/l If we now fix a separation l and minimize the total energy with respect to the charge separation q we get: q=(al+cl²)/2 and as a result the dipole moment is d=q*l=(al²+cl³)/2 Does this result fit to your results? Obviously this model does only shift the question to: Why are higher order corrections of E_el with respect to q negligiable (they would lead to higher order dependencies of d with respect to l)? Why is the Coulomb energy so well described by the simple point charge approximation E_coulomb =- q²/l ? Nevertheless, this may be first step Andreas Am 17.08.2012 03:05, schrieb Mark Zottola mzottola~!~gmail.com: > I recently encountered a phenomenon that has me a bit baffled. > > For fun, I was plotting the dipole moment of a molecule as a function > of the bond length (compression and expansion). I obtained this data > from a set of relaxed potential energy scans. It turned out for a > range of approximately 1.1 Angstroms of deformation the dipole moment > varied as a cubic function of the deformed bond length. The > interesting part of that correlation was the goodness of fit was > exactly 1. In other words for a 12 point data set, the fit of the > cubic to the data was perfect. > > I am not overfitting the data and redoing the calculations at a > different level of theory and different basis set gave another > perfectly fitting cubic function. I have reread the basic physics of > dipole moment and see no reason why I should see a such a perfect fit. > > If I am missing something obvious - can I get a pointer to the > appropriate information? Thanks. -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt(!)cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] Join us at the 4th-COSMO-RS-Symposium April 2013 Details at www.cosmologic.de/symposium2013 HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Fri Aug 17 04:05:00 2012 From: "Andreas Klamt klamt[#]cosmologic.de" To: CCL Subject: CCL: Dipole Moment Question (slightly more extended model) Message-Id: <-47374-120817040428-6516-gXMCZzLqInrV/UxsagF+ow|,|server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 17 Aug 2012 10:04:25 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt-.-cosmologic.de] Hi Mark, in addition to my previous first thoughts one can extend the model quite a bit still ending up in polynomia of order 3: - Let us assume that we have a system consisting of a part A and a part B separated by a bond of length l. - Let us assume that we have have partial charges q and -q located on A and B - let us assume that the total dipole moment consists of individual contributions from system A and B, summing up to d_AB, which are plausible to depend up to linear on the partial charge q, i.e. d_AB=d_AB0+dAB1*q, plus the contribution from the bond which is q*l. Hence we have d_tot=d_AB0+(dAB1+l)*q - Let us assume that the electronic energy E_el of the system (excluding Coulomb energy of charge separation along the bond) depends up to second order on the charge separtion q and the bond distance l incl a cross-term proportionally to ql, i.e.: E_el = E_el,0+a*q+a2*q²+b*l+b2*l²+c*q*l - Let us assume that the Coulomb energy of charge separation along the bond is well described by the first order (point charge) term : E_coulomb =- q²/l If we now fix a separation l and minimize the total energy with respect to the charge separation q we get: q=(a+c*l)*(l+1/a2)/2 and as a result the dipole moment is d_tot=d_AB0+(dAB1+l)*q=d_AB0+(dAB1+l)*(a+c*l)*(l+1/a2)/2 which is a general polynom of 3rd order. Obviously this model does only shift the question to: Why are higher order corrections of E_el with respect to q negligiable? Why is the Coulomb energy so well described by the simple point charge approximation E_coulomb =- q²/l ? Nevertheless, this may be a first step Andreas Am 17.08.2012 03:05, schrieb Mark Zottola mzottola~!~gmail.com: > I recently encountered a phenomenon that has me a bit baffled. > > For fun, I was plotting the dipole moment of a molecule as a function > of the bond length (compression and expansion). I obtained this data > from a set of relaxed potential energy scans. It turned out for a > range of approximately 1.1 Angstroms of deformation the dipole moment > varied as a cubic function of the deformed bond length. The > interesting part of that correlation was the goodness of fit was > exactly 1. In other words for a 12 point data set, the fit of the > cubic to the data was perfect. > > I am not overfitting the data and redoing the calculations at a > different level of theory and different basis set gave another > perfectly fitting cubic function. I have reread the basic physics of > dipole moment and see no reason why I should see a such a perfect fit. > > If I am missing something obvious - can I get a pointer to the > appropriate information? Thanks. -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt],[cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] Join us at the 4th-COSMO-RS-Symposium April 2013 Details at www.cosmologic.de/symposium2013 HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Fri Aug 17 08:21:00 2012 From: "Sergio Manzetti sergio.manzetti- -gmail.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47375-120817035643-5966-3+lmdPsRxMn3gmRN1H1Zeg]~[server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary73281345190195422467" Date: Fri, 17 Aug 2012 09:56:34 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti|*|gmail.com] --========GMXBoundary73281345190195422467 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear CCLrs. I have always been appalled by the need to "defend" a thesis or some interesting findings. It has been a tradition for hundreds of years in the academia that anything new has to be attacked and decomposed by the "opposing" scientists. How can anything new ever flourish in science, if there is an angry scientist waiting on the other side of the bench? The defending practice in science has become a mixture of entertainment and even personal conflicts between people involved in a Defense-opponent relation. What in the hell is the need for this conflict, and how can science ever become productive and non-rigid if the "birth" of scientists comes from tense and near gladiator-like events at the psychological level? Science has one major problem: It promises tax-payers money results, but at the end of the payment it ends its results with "More research is required to confirm the results". Therefore, if a scientist is so dependent on tax-payers money, why doesn't he produce the results that are requested and leaves on for a new project, instead of spinning in endless repetitions of his work? I am really puzzled by this, and wonder if scientist will ever be able to break free from this grand illusion. Sergio --========GMXBoundary73281345190195422467 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable
=20 Dear CC= Lrs. I have always been appalled by the need to "defend" a thesis or some i= nteresting findings. It has been a tradition for hundreds of years in the a= cademia that anything new has to be attacked and decomposed by the "opposin= g" scientists. How can anything new ever flourish in science, if there is a= n angry scientist waiting on the other side of the bench? The defending pra= ctice in science has become a mixture of entertainment and even personal co= nflicts between people involved in a Defense-opponent relation. What in the= hell is the need for this conflict, and how can science ever become produc= tive and non-rigid if the "birth" of scientists comes from tense and near g= ladiator-like events at the psychological level? Science has one major prob= lem: It promises tax-payers money results, but at the end of the payment it= ends its results with "More research is required to confirm the results". = Therefore, if a scientist is so dependent on tax-payers money, why doesn't = he produce the results that are requested and leaves on for a new project, = instead of spinning in endless repetitions of his work?
=20
=20 I am really puzzled by this, and wonder if scientist will ever be able to = break free from this grand illusion.
=20
=20 Sergio
=20

=20 =C2=A0

=20
=20   --========GMXBoundary73281345190195422467-- From owner-chemistry@ccl.net Fri Aug 17 08:56:00 2012 From: "Sergio Manzetti sergio.manzetti+*+gmail.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47376-120817080010-27876-uz4sfQ+f6zU5Cv+8X5+xgg(0)server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 17 Aug 2012 14:00:04 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti*gmail.com] This message was supposed to go out this morning, but CCL queue system didn't work. Dear CCLrs. I have always been appalled by the need to "defend" a thesis or some interesting findings. It has been a tradition for hundreds of years in the academia that anything new has to be attacked and decomposed by the "opposing" scientists. How can anything new ever flourish in science, if there is an angry scientist waiting on the other side of the bench? The defending practice in science has become a mixture of entertainment and even personal conflicts between people involved in a Defense-opponent relation. What in the hell is the need for this conflict, and how can science ever become productive and non-rigid if the "birth" of scientists comes from tense and near gladiator-like events at the psychological level? Science has one major problem: It promises tax-payers money results, but at the end of the payment it ends its results with "More research is required to confirm the results". Therefore, if a scientist is so dependent on tax-payers money, why doesn't he produce the results that are requested and leaves on for a new project, instead of spinning in endless repetitions of his work? I am really puzzled by this, and wonder if scientist will ever be able to break free from this grand illusion. Sergio From owner-chemistry@ccl.net Fri Aug 17 09:31:00 2012 From: "Sergio Manzetti sergio.manzetti/a\gmail.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47377-120817080419-28181-BZ3ZruyQLjACxJ1vDIoyRw###server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Fri, 17 Aug 2012 08:04:18 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti##gmail.com] Dear CCLrs. I have always been appalled by the need to "defend" a thesis or some interesting findings. It has been a tradition for hundreds of years in the academia that anything new has to be attacked and decomposed by the "opposing" scientists. How can anything new ever flourish in science, if there is an angry scientist waiting on the other side of the bench? The defending practice in science has become a mixture of entertainment and even personal conflicts between people involved in a Defense-opponent relation. What in the hell is the need for this conflict, and how can science ever become productive and non-rigid if the "birth" of scientists comes from tense and near gladiator-like events at the psychological level? Science has one major problem: It promises tax-payers money results, but at the end of the payment it ends its results with "More research is required to confirm the results". Therefore, if a scientist is so dependent on tax-payers money, why doesn't he produce the results that are requested and leaves on for a new project, instead of spinning in endless repetitions of his work? I am really puzzled by this, and wonder if scientist will ever be able to break free from this grand illusion. Sergio From owner-chemistry@ccl.net Fri Aug 17 12:41:01 2012 From: "George Fitzgerald George.Fitzgerald%x%accelrys.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47378-120817105515-23894-uKxuO21mT4w7naKs8bEBYw^^^server.ccl.net> X-Original-From: George Fitzgerald Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 17 Aug 2012 07:54:50 -0700 MIME-Version: 1.0 Sent to CCL by: George Fitzgerald [George.Fitzgerald%%accelrys.com] Sergio, I recommend that you read the Wikipedia entry on "Scientific Method." You write that science promises tax-payers results, but in the end just asks for more money. The alternative is junk science that delivers no value. The opposition that you refer to is not intended to be hostile or gladiatorial; it's supposed to make sure that we arrive at the right answer. Do you remember polywater or cold fusion? These were ideas that were simply *wrong*, and continued enquiry demonstrated that. On the other hand, plate tectonics and the asteroid theory of dinosaur extinction stood up to every challenge and are deemed correct. On the other hand, one does have to be sensible about how many experiments are required to validate a theory There are excellent examples of this in "Merchants of Doubt" by Naomi Oreskes and Erik M. Conway. For example, the link between cancer and smoking was established beyond a reasonable doubt to most scientists and physicians, but the tobacco companies insisted that more more more research was needed - and had the money to influence congress. Similar story with acid rain and now with global climate change. But these are not example of scientists challenging scientific work : they're examples of stakeholders refusing to accept results. I hope this helps you to understand how scientists use science. -george fitzgerald -----Original Message----- > From: owner-chemistry+gfitzgerald==accelrys.com ~~ ccl.net [mailto:owner-chemistry+gfitzgerald==accelrys.com ~~ ccl.net] On Behalf Of Sergio Manzetti sergio.manzetti/agmail.com Sent: Friday, August 17, 2012 5:04 AM To: George Fitzgerald Subject: CCL: On "defending" and "opposing" science Sent to CCL by: "Sergio Manzetti" [sergio.manzetti##gmail.com] Dear CCLrs. I have always been appalled by the need to "defend" a thesis or some interesting findings. It has been a tradition for hundreds of years in the academia that anything new has to be attacked and decomposed by the "opposing" scientists. How can anything new ever flourish in science, if there is an angry scientist waiting on the other side of the bench? The defending practice in science has become a mixture of entertainment and even personal conflicts between people involved in a Defense-opponent relation. What in the hell is the need for this conflict, and how can science ever become productive and non-rigid if the "birth" of scientists comes from tense and near gladiator-like events at the psychological level? Science has one major problem: It promises tax-payers money results, but at the end of the payment it ends its results with "More research is required to confirm the results". Therefore, if a scientist is so dependent on tax-payers money, why doesn't he produce the results that are requested and leaves on for a new project, instead of spinning in endless repetitions of his work? I am really puzzled by this, and wonder if scientist will ever be able to break free from this grand illusion. Sergiohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Aug 17 13:16:01 2012 From: "uekstrom*gmail.com uekstrom*gmail.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47379-120817111512-25590-bP80qyjeyaNQQXdqqsnzsg a server.ccl.net> X-Original-From: "uekstrom:+:gmail.com" Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 17 Aug 2012 17:15:02 +0200 MIME-Version: 1.0 Sent to CCL by: "uekstrom^^gmail.com" [uekstrom^^gmail.com] > Dear CCLrs. I have always been appalled by the need to "defend" a > thesis or some interesting findings How else would you know if the finding is correct? In cryptoanalysis they say "Anyone can invent a security system that he himself cannot break." and I think the same holds for scientific theory. There is nothing worse than getting a referee report that says "Accepted without changes". >. It has been a tradition for > hundreds of years in the academia that anything new has to be attacked > and decomposed by the "opposing" scientists. Indeed, that's the best way to understand something. >How can anything new ever > flourish in science, if there is an angry scientist waiting on the > other side of the bench? Well, as you write yourself it has been working for hundreds of years. No one knows of a better system. Of course some people are idiots, and some of the idiots are opponents of phd candidates. > The defending practice in science has become > a mixture of entertainment and even personal conflicts between people > involved in a Defense-opponent relation. I don't know where you have observed this, my complaint would rather be that many opponents take the opposition way too lightly. What exactly do you mean by 'has become'? Was it better in the past? > and how can science ever become productive and > non-rigid if the "birth" of scientists comes from tense and near > gladiator-like events at the psychological level? Do you mean to ask "how can science work"? You just said that it has been working like this for hundred of years, do you mean that science has not been successful during this time? > Science has one > major problem: It promises tax-payers money results, but at the end of > the payment it ends its results with "More research is required to > confirm the results". You are thinking of engineering. > Therefore, if a scientist is so dependent on > tax-payers money, why doesn't he produce the results that are > requested and leaves on for a new project, instead of spinning in > endless repetitions of his work? If scientists were indeed engineers then endless repetition would surely be the best way to get tax-payers money, no? Luckily science is about knowledge and understanding, so tax payers are actually getting what they pay for (most of the time at least). Surprise is the ideal outcome of science! > I am really puzzled by this, Ok, perhaps because you chose a bad (but politically opportune) definition of science? > and wonder if scientist will ever be able > to break free from this grand illusion. What exactly is the illusion you speak of? That peer review works? Regards, Ulf Ekstrom, University of Oslo From owner-chemistry@ccl.net Fri Aug 17 13:51:01 2012 From: "Andreas Klamt klamt%x%cosmologic.de" To: CCL Subject: CCL: Dipole Moment Question (correction) Message-Id: <-47380-120817112508-26259-HKmCiUfuy7+mnAxPOfZzNg()server.ccl.net> X-Original-From: Andreas Klamt Content-Type: multipart/alternative; boundary="------------010903050908050203050904" Date: Fri, 17 Aug 2012 17:25:06 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt:cosmologic.de] This is a multi-part message in MIME format. --------------010903050908050203050904 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Hi Mark, looking on the equations again, I need to admit that I made a mistake in the extension. If a2 is non-zero, then we would correctly q=(a+c*l)/(1/l-a2)/2 and that does not lead to a polynomial. Hence we have to assume that a2 is zero for getting your 3rd orer polynomial. Sorry for the mistake Andreas ----- On Fri, Aug 17, 2012 at 4:04 AM, Andreas Klamt klamt[#]cosmologic.de > wrote: Sent to CCL by: Andreas Klamt [klamt-.-cosmologic.de ] Hi Mark, in addition to my previous first thoughts one can extend the model quite a bit still ending up in polynomia of order 3: - Let us assume that we have a system consisting of a part A and a part B separated by a bond of length l. - Let us assume that we have have partial charges q and -q located on A and B - let us assume that the total dipole moment consists of individual contributions from system A and B, summing up to d_AB, which are plausible to depend up to linear on the partial charge q, i.e. d_AB=d_AB0+dAB1*q, plus the contribution from the bond which is q*l. Hence we have d_tot=d_AB0+(dAB1+l)*q - Let us assume that the electronic energy E_el of the system (excluding Coulomb energy of charge separation along the bond) depends up to second order on the charge separtion q and the bond distance l incl a cross-term proportionally to ql, i.e.: E_el = E_el,0+a*q+a2*q²+b*l+b2*l²+c*q*l - Let us assume that the Coulomb energy of charge separation along the bond is well described by the first order (point charge) term : E_coulomb =- q²/l If we now fix a separation l and minimize the total energy with respect to the charge separation q we get: q=(a+c*l)*(l+1/a2)/2 and as a result the dipole moment is d_tot=d_AB0+(dAB1+l)*q=d_AB0+(dAB1+l)*(a+c*l)*(l+1/a2)/2 which is a general polynom of 3rd order. Obviously this model does only shift the question to: Why are higher order corrections of E_el with respect to q negligiable? Why is the Coulomb energy so well described by the simple point charge approximation E_coulomb =- q²/l ? Nevertheless, this may be a first step Andreas Am 17.08.2012 03:05, schrieb Mark Zottola mzottola~!~gmail.com : I recently encountered a phenomenon that has me a bit baffled. For fun, I was plotting the dipole moment of a molecule as a function of the bond length (compression and expansion). I obtained this data from a set of relaxed potential energy scans. It turned out for a range of approximately 1.1 Angstroms of deformation the dipole moment varied as a cubic function of the deformed bond length. The interesting part of that correlation was the goodness of fit was exactly 1. In other words for a 12 point data set, the fit of the cubic to the data was perfect. I am not overfitting the data and redoing the calculations at a different level of theory and different basis set gave another perfectly fitting cubic function. I have reread the basic physics of dipole moment and see no reason why I should see a such a perfect fit. If I am missing something obvious - can I get a pointer to the appropriate information? Thanks. -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt-*-cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] Join us at the 4th-COSMO-RS-Symposium April 2013 Details at www.cosmologic.de/symposium2013 HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas KlamtE-mail to subscribers: CHEMISTRY(0)ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST(0)ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt(0)cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] Join us at the 4th-COSMO-RS-Symposium April 2013 Details atwww.cosmologic.de/symposium2013 HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt --------------010903050908050203050904 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
Hi Mark,

looking on the equations again, I need to admit that I made a mistake in the extension. If a2 is non-zero, then  we would correctly q=(a+c*l)/(1/l-a2)/2
and that does not lead to a polynomial. Hence we have to assume that a2 is zero for getting your 3rd orer polynomial.

Sorry for the mistake

Andreas
-----

On Fri, Aug 17, 2012 at 4:04 AM, Andreas Klamt klamt[#]cosmologic.de <owner-chemistry(0)ccl.net> wrote:

Sent to CCL by: Andreas Klamt [klamt-.-cosmologic.de]
Hi Mark,

in addition to my previous first thoughts one can extend the model quite a bit still ending up in polynomia of order 3:

- Let us assume that we have a system consisting of a part A and a part B separated by a bond of length l.
- Let us assume that we have have partial charges q and -q located on A and B
- let us assume that the total dipole moment consists of individual contributions from system A and B, summing up to d_AB, which are plausible to depend up to linear on the partial charge q, i.e. d_AB=d_AB0+dAB1*q, plus the contribution from the bond which is q*l. Hence we have
d_tot=d_AB0+(dAB1+l)*q
- Let us assume that the electronic energy E_el of the system (excluding Coulomb energy of charge separation along the bond) depends up to second order on the charge separtion q and the bond distance l incl a cross-term  proportionally to ql, i.e.:
 E_el = E_el,0+a*q+a2*q²+b*l+b2*l²+c*q*l
- Let us assume that the Coulomb energy of charge separation along the bond is well described by the first order (point charge) term : E_coulomb =- q²/l

If we now fix a separation l and minimize the total energy with respect to  the charge separation q we get:   q=(a+c*l)*(l+1/a2)/2
and as a result the dipole moment is
d_tot=d_AB0+(dAB1+l)*q=d_AB0+(dAB1+l)*(a+c*l)*(l+1/a2)/2

which is a general polynom of 3rd order.


Obviously this model does only shift the question to:
Why are higher order corrections of E_el  with respect to q negligiable?
Why is the Coulomb energy so well described by the simple point charge approximation E_coulomb =- q²/l ?

Nevertheless, this may be a first step

Andreas



Am 17.08.2012 03:05, schrieb Mark Zottola mzottola~!~gmail.com:
I recently encountered a phenomenon that has me a bit baffled.

For fun, I was plotting the dipole moment of a molecule as a function
of the bond length (compression and expansion).  I obtained this data
from a set of relaxed potential energy scans.  It turned out for a
range of approximately 1.1 Angstroms of deformation the dipole moment
varied as a cubic function of the deformed bond length.  The
interesting part of that correlation was the goodness of fit was
exactly 1.  In other words for a 12 point data set, the fit of the
cubic to the data was perfect.

I am not overfitting the data and redoing the calculations at a
different level of theory and different basis set gave another
perfectly fitting cubic function.  I have reread the basic physics of
dipole moment and see no reason why I should see a such a perfect fit.

If I am missing something obvious - can I get a pointer to the
appropriate information?  Thanks.


--
Prof. Dr. Andreas Klamt
CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Burscheider Strasse 515
D-51381 Leverkusen, Germany

phone   +49-2171-731681
fax     +49-2171-731689
e-mail  klamt-*-cosmologic.de
web     www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

Join us at the 4th-COSMO-RS-Symposium April 2013
Details at www.cosmologic.de/symposium2013

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt



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--------------010903050908050203050904-- From owner-chemistry@ccl.net Fri Aug 17 15:34:00 2012 From: "Felipe Pineda pideca-.-hotmail.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47381-120817152250-4547-NTfR2Sm4VYtRZcv/tCiYjw(_)server.ccl.net> X-Original-From: Felipe Pineda Content-Type: multipart/alternative; boundary="_1073e5b5-fa5a-44e5-82aa-5cae6074a09c_" Date: Fri, 17 Aug 2012 21:22:39 +0200 MIME-Version: 1.0 Sent to CCL by: Felipe Pineda [pideca|hotmail.com] --_1073e5b5-fa5a-44e5-82aa-5cae6074a09c_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I agree with you Ulf. In my perception there are two uncorrelated topics in the statement maybe m= otivated by some frustration: the 1st one is related to the suitability or = peer review and critical discussion. The second about research founding and= scientific productivity. One can do a lot of philosophy about both of them= . However=2C I think is more productive to talk science and not philosophy. Best regards from south Sweden=2C Felipe=20 > From: owner-chemistry=ccl.net > To: fpineda=uni-bonn.de > Subject: CCL: On "defending" and "opposing" science > Date: Fri=2C 17 Aug 2012 17:15:02 +0200 >=20 >=20 > Sent to CCL by: "uekstrom^^gmail.com" [uekstrom^^gmail.com] > > Dear CCLrs. I have always been appalled by the need to "defend" a > > thesis or some interesting findings >=20 > How else would you know if the finding is correct? In cryptoanalysis > they say "Anyone can invent a security system that he himself cannot > break." and I think the same holds for scientific theory. There is > nothing worse than getting a referee report that says "Accepted > without changes". >=20 > >. It has been a tradition for > > hundreds of years in the academia that anything new has to be attacked > > and decomposed by the "opposing" scientists. >=20 > Indeed=2C that's the best way to understand something. >=20 > >How can anything new ever > > flourish in science=2C if there is an angry scientist waiting on the > > other side of the bench? >=20 > Well=2C as you write yourself it has been working for hundreds of years. > No one knows of a better system. Of course some people are idiots=2C and > some of the idiots are opponents of phd candidates. >=20 > > The defending practice in science has become > > a mixture of entertainment and even personal conflicts between people > > involved in a Defense-opponent relation. >=20 > I don't know where you have observed this=2C my complaint would rather > be that many opponents take the opposition way too lightly. What > exactly do you mean by 'has become'? Was it better in the past? >=20 > > and how can science ever become productive and > > non-rigid if the "birth" of scientists comes from tense and near > > gladiator-like events at the psychological level? >=20 > Do you mean to ask "how can science work"? You just said that it has > been working like this for hundred of years=2C do you mean that science > has not been successful during this time? >=20 > > Science has one > > major problem: It promises tax-payers money results=2C but at the end o= f > > the payment it ends its results with "More research is required to > > confirm the results". >=20 > You are thinking of engineering. >=20 > > Therefore=2C if a scientist is so dependent on > > tax-payers money=2C why doesn't he produce the results that are > > requested and leaves on for a new project=2C instead of spinning in > > endless repetitions of his work? >=20 > If scientists were indeed engineers then endless repetition would > surely be the best way to get tax-payers money=2C no? Luckily science is > about knowledge and understanding=2C so tax payers are actually getting > what they pay for (most of the time at least). Surprise is the ideal > outcome of science! >=20 > > I am really puzzled by this=2C >=20 > Ok=2C perhaps because you chose a bad (but politically opportune) > definition of science? >=20 > > and wonder if scientist will ever be able > > to break free from this grand illusion. >=20 > What exactly is the illusion you speak of? That peer review works? >=20 > Regards=2C > Ulf Ekstrom=2C University of Oslo = --_1073e5b5-fa5a-44e5-82aa-5cae6074a09c_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
I agree with you Ulf.

In my perception there are two uncorrelated to= pics in the statement maybe motivated by some frustration: the 1st one is r= elated to the suitability or peer review and critical discussion. The secon= d about research founding and scientific productivity. One can do a lot of = philosophy about both of them. However=2C I think is more productive to tal= k science and not philosophy.

Best regards from south Sweden=2C
<= br>Felipe

>=3B From: o= wner-chemistry=ccl.net
>=3B To: fpineda=uni-bonn.de
>=3B Subject:= CCL: On "defending" and "opposing" science
>=3B Date: Fri=2C 17 Aug 2= 012 17:15:02 +0200
>=3B
>=3B
>=3B Sent to CCL by: "uekstro= m^^gmail.com" [uekstrom^^gmail.com]
>=3B >=3B Dear CCLrs. I have alw= ays been appalled by the need to "defend" a
>=3B >=3B thesis or some= interesting findings
>=3B
>=3B How else would you know if the f= inding is correct? In cryptoanalysis
>=3B they say "Anyone can invent = a security system that he himself cannot
>=3B break." and I think the = same holds for scientific theory. There is
>=3B nothing worse than ge= tting a referee report that says "Accepted
>=3B without changes".
&= gt=3B
>=3B >=3B. It has been a tradition for
>=3B >=3B hundr= eds of years in the academia that anything new has to be attacked
>= =3B >=3B and decomposed by the "opposing" scientists.
>=3B
>= =3B Indeed=2C that's the best way to understand something.
>=3B
&g= t=3B >=3BHow can anything new ever
>=3B >=3B flourish in science= =2C if there is an angry scientist waiting on the
>=3B >=3B other si= de of the bench?
>=3B
>=3B Well=2C as you write yourself it has = been working for hundreds of years.
>=3B No one knows of a better syst= em. Of course some people are idiots=2C and
>=3B some of the idiots ar= e opponents of phd candidates.
>=3B
>=3B >=3B The defending pr= actice in science has become
>=3B >=3B a mixture of entertainment an= d even personal conflicts between people
>=3B >=3B involved in a Def= ense-opponent relation.
>=3B
>=3B I don't know where you have ob= served this=2C my complaint would rather
>=3B be that many opponents t= ake the opposition way too lightly. What
>=3B exactly do you mean by '= has become'? Was it better in the past?
>=3B
>=3B >=3B and how= can science ever become productive and
>=3B >=3B non-rigid if the "= birth" of scientists comes from tense and near
>=3B >=3B gladiator-l= ike events at the psychological level?
>=3B
>=3B Do you mean to = ask "how can science work"? You just said that it has
>=3B been workin= g like this for hundred of years=2C do you mean that science
>=3B has = not been successful during this time?
>=3B
>=3B >=3B Science h= as one
>=3B >=3B major problem: It promises tax-payers money results= =2C but at the end of
>=3B >=3B the payment it ends its results with= "More research is required to
>=3B >=3B confirm the results".
&g= t=3B
>=3B You are thinking of engineering.
>=3B
>=3B >= =3B Therefore=2C if a scientist is so dependent on
>=3B >=3B tax-pay= ers money=2C why doesn't he produce the results that are
>=3B >=3B r= equested and leaves on for a new project=2C instead of spinning in
>= =3B >=3B endless repetitions of his work?
>=3B
>=3B If scienti= sts were indeed engineers then endless repetition would
>=3B surely be= the best way to get tax-payers money=2C no? Luckily science is
>=3B a= bout knowledge and understanding=2C so tax payers are actually getting
&= gt=3B what they pay for (most of the time at least). Surprise is the ideal<= br>>=3B outcome of science!
>=3B
>=3B >=3B I am really puzzl= ed by this=2C
>=3B
>=3B Ok=2C perhaps because you chose a bad (b= ut politically opportune)
>=3B definition of science?
>=3B
&g= t=3B >=3B and wonder if scientist will ever be able
>=3B >=3B to b= reak free from this grand illusion.
>=3B
>=3B What exactly is th= e illusion you speak of? That peer review works?
>=3B
>=3B Regar= ds=2C
>=3B Ulf Ekstrom=2C University of Oslo

=
= --_1073e5b5-fa5a-44e5-82aa-5cae6074a09c_-- From owner-chemistry@ccl.net Fri Aug 17 16:40:00 2012 From: "j j robinson jameschums^^^yahoo.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47382-120817154838-10955-XunOmlIblBAHoklGfeC3+g _ server.ccl.net> X-Original-From: j j robinson Content-Type: multipart/alternative; boundary="1173436188-1143117123-1345232909=:1177" Date: Fri, 17 Aug 2012 12:48:29 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: j j robinson [jameschums%x%yahoo.com] --1173436188-1143117123-1345232909=:1177 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCLers, =0A=0A=0Amight I suggest the original correspondent watches th= e film "Insignificance". We all have knowledge... but I prefer insight, und= erstanding..I suspect I am simply too stupid to find the truth.. Experiment= , observation, hypothesis. The debates are not battles of gladiators, nor p= ersonal feuds..science and/or natural philosophy - is patient observation, = measurement, correlation, verification of experimental facts, comparison, p= erspective, understanding..we debate with others to make sure we are not si= mply deluding ourselves or that other are not deluded. We can agree to diff= er, review papers, admit mistakes..we are human too. Results and conclusion= do not simply result from pressing the return key and waiting to see how m= any "hartree's" come out at the end. =0A=0A=A0=0AJ J Robinson - personal em= ail - opinions are personal only. --1173436188-1143117123-1345232909=:1177 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCLers,

migh= t I suggest the original correspondent watches the film "Insignificance". W= e all have knowledge... but I prefer insight, understanding..I suspect I am= simply too stupid to find the truth.. Experiment, observation, hypothesis.= The debates are not battles of gladiators, nor personal feuds..science and= /or natural philosophy - is patient observation, measurement, correlation, = verification of experimental facts, comparison, perspective, understanding.= .we debate with others to make sure we are not simply deluding ourselves or= that other are not deluded. We can agree to differ, review papers, admit m= istakes..we are human too. Results and conclusion do not simply result from= pressing the return key and waiting to see how many "hartree's" come out at the end.
 
J J Robinson - pers= onal email - opinions are personal only.
=


--1173436188-1143117123-1345232909=:1177-- From owner-chemistry@ccl.net Fri Aug 17 17:16:00 2012 From: "Amy J Austin docronindaemon||gmail.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47383-120817170435-13808-XJqhZl2QNAfWPRksmtnE9g .. server.ccl.net> X-Original-From: "Amy J Austin" Date: Fri, 17 Aug 2012 17:04:33 -0400 Sent to CCL by: "Amy J Austin" [docronindaemon###gmail.com] Dear CCLer's: I agree with George and Ulf on the importance of peer review, and I think that they both raise important points. However, there is something else at work that has nothing to do with critical descussions/peer review. I have witnessed graduate students suffer personal attacks during seminars(e.g., name calling). I think that is both destructive and unfortunate. This behavior should not be tolerated. Best, Amy > "Sergio Manzetti sergio.manzetti- -gmail.com" wrote: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti|*|gmail.com] > --========GMXBoundary73281345190195422467 > Content-Type: text/plain; charset="utf-8" > Content-Transfer-Encoding: 8bit > > Dear CCLrs. I have always been appalled by the need to "defend" a thesis or some interesting findings. It has been a tradition for hundreds of years in the academia that anything new has to be attacked and decomposed by the "opposing" scientists. How can anything new ever flourish in science, if there is an angry scientist waiting on the other side of the bench? The defending practice in science has become a mixture of entertainment and even personal conflicts between people involved in a Defense-opponent relation. What in the hell is the need for this conflict, and how can science ever become productive and non-rigid if the "birth" of scientists comes from tense and near gladiator-like events at the psychological level? Science has one major problem: It promises tax-payers money results, but at the end of the payment it ends its results with "More research is required to confirm the results". Therefore, if a scientist is so dependent on tax-payers money, why doesn't he produce the results that are requested and leaves on for a new project, instead of spinning in endless repetitions of his work? > > I am really puzzled by this, and wonder if scientist will ever be able to break free from this grand illusion. > > Sergio > > --========GMXBoundary73281345190195422467 > Content-Type: text/html; charset="utf-8" > Content-Transfer-Encoding: quoted-printable > >
=20 > Dear CC= > Lrs. I have always been appalled by the need to "defend" a thesis or some i= > nteresting findings. It has been a tradition for hundreds of years in the a= > cademia that anything new has to be attacked and decomposed by the "opposin= > g" scientists. How can anything new ever flourish in science, if there is a= > n angry scientist waiting on the other side of the bench? The defending pra= > ctice in science has become a mixture of entertainment and even personal co= > nflicts between people involved in a Defense-opponent relation. What in the= > hell is the need for this conflict, and how can science ever become produc= > tive and non-rigid if the "birth" of scientists comes from tense and near g= > ladiator-like events at the psychological level? Science has one major prob= > lem: It promises tax-payers money results, but at the end of the payment it= > ends its results with "More research is required to confirm the results". = > Therefore, if a scientist is so dependent on tax-payers money, why doesn't = > he produce the results that are requested and leaves on for a new project, = > instead of spinning in endless repetitions of his work?
=20 >
=20 > I am really puzzled by this, and wonder if scientist will ever be able to = > break free from this grand illusion.
=20 >
=20 > Sergio
=20 >

=20 > =C2=A0

=20 >
=20 > :12px">  > > --========GMXBoundary73281345190195422467-- > > From owner-chemistry@ccl.net Fri Aug 17 21:08:00 2012 From: "Irene Newhouse einew]~[hotmail.com" To: CCL Subject: CCL: digression on defending science Message-Id: <-47384-120817143759-22863-87QPE2vrXbTND8s4SlXohA=server.ccl.net> X-Original-From: "Irene Newhouse" Date: Fri, 17 Aug 2012 14:37:59 -0400 Sent to CCL by: "Irene Newhouse" [einew**hotmail.com] George Fitzgerald's comment on the length of time it took for acid rain to be recognized as a problem triggered a couple of memories: I was in 7th or 8th grade science when our science teacher noticed that the weekly student publication our school gave each student had an article on the then-recent finding rain in upstate NY & New England had a pH as low as 3.5, but that people were saying that didn't necessarily mean anything. It happened to be raining that day, and we had just been studying pH, so a volunteer went outside with a clean test tube. We were electrified that the rain's pH was 4. The article mentioned an address, as the researcher was looking for volunteers to supply more samples. The class agreed we wanted to participate, & our teacher wrote him. Earlier that day, we'd tested "Lime Away", the container of which suggested using gloves & gave detailed instructions on what to do if you got some in your eyes, & it had about that pH. We, who were just barely into our teens, knew right then & there that having Lime Away rain down on you could not possibly be a Good Thing, and ever since then, it's puzzled me that this realization was so difficult for so many other people. A few years later, I was flying to college in the Midwest from New York. Western NY was completely blanketed by clouds. After a while, the cloud cover was revealed to have a surprisingly straight diagonal edge, which I photographed. Eventually, another edge came into view, and the two of them finally converged on a point in the middle of nowhere somewhere in what I estimated to be Ohio. I suspect it was a power plant whose emissions nucleated that cloud cover, though I couldn't see it under the clouds, and I'm still kicking myself that for no good reason I never took a photo out the window then. Irene Newhouse From owner-chemistry@ccl.net Fri Aug 17 21:43:01 2012 From: "Mark Zottola mzottola!^!gmail.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47385-120817194930-13147-DbkfCvGELU+8KEzi7UlWSQ{:}server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary=485b397dd2114da77404c77ecf52 Date: Fri, 17 Aug 2012 19:49:24 -0400 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola|*|gmail.com] --485b397dd2114da77404c77ecf52 Content-Type: text/plain; charset=ISO-8859-1 I think most of us agree that character assassination is not part of the scientific method and has little place in science. While the line between personal and scientific criticism may get thin at times, it is an easily seen line that should not get crossed. I believe the original poster does miss the salient point about science, that it is something is built upon the panorama of communal observation. That is, if I add potassium iodide to a solution of methyl chloride in Pittsburgh PA, I observe the same rate of formation of methyl iodide if I ran the same experiment in Luzanne, Switzerland. The power of that shared observation is that we can accumulate a body of knowledge which allows us to explain, predict and learn. One cannot do that if the bar to scientific knowledge is set at the level of unsubstantiated observation. Here in the States we deal with a number of Luddites that want to dismiss the body of evidence on global warming. Perhaps the strongest evidence is the fact that researchers in Osaka and Cambridge and Los Angeles can reproduce and examine each other's work. WIthout examination, criticism and reproduction, then all science becomes nothing more than jargon-filled gossip. On Fri, Aug 17, 2012 at 5:04 PM, Amy J Austin docronindaemon||gmail.com < owner-chemistry_._ccl.net> wrote: > > Sent to CCL by: "Amy J Austin" [docronindaemon###gmail.com] > > Dear CCLer's: > > I agree with George and Ulf on the importance of peer review, and I think > that they both raise important points. > > However, there is something else at work that has nothing to do with > critical descussions/peer review. I have witnessed graduate students suffer > personal attacks during seminars(e.g., name calling). I think that is both > destructive and unfortunate. This behavior should not be tolerated. > > Best, > > Amy > > > > > "Sergio Manzetti sergio.manzetti- -gmail.com" wrote: > > > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti|*|gmail.com] > > --========GMXBoundary73281345190195422467 > > Content-Type: text/plain; charset="utf-8" > > Content-Transfer-Encoding: 8bit > > > > Dear CCLrs. I have always been appalled by the need to "defend" a thesis > or some interesting findings. It has been a tradition for hundreds of years > in the academia that anything new has to be attacked and decomposed by the > "opposing" scientists. How can anything new ever flourish in science, if > there is an angry scientist waiting on the other side of the bench? The > defending practice in science has become a mixture of entertainment and > even personal conflicts between people involved in a Defense-opponent > relation. What in the hell is the need for this conflict, and how can > science ever become productive and non-rigid if the "birth" of scientists > comes from tense and near gladiator-like events at the psychological level? > Science has one major problem: It promises tax-payers money results, but at > the end of the payment it ends its results with "More research is required > to confirm the results". Therefore, if a scientist is so dependent on > tax-payers money, why doesn't he pr! > oduce the results that are requested and leaves on for a new project, > instead of spinning in endless repetitions of his work? > > > > I am really puzzled by this, and wonder if scientist will ever be able > to break free from this grand illusion. > > > > Sergio > > > > --========GMXBoundary73281345190195422467 > > Content-Type: text/html; charset="utf-8" > > Content-Transfer-Encoding: quoted-printable > > > > style=3D'font-size:12px'>
=20 > > style=3D"font-size:12px">Dear CC= > > Lrs. I have always been appalled by the need to "defend" a thesis or > some i= > > nteresting findings. It has been a tradition for hundreds of years in > the a= > > cademia that anything new has to be attacked and decomposed by the > "opposin= > > g" scientists. How can anything new ever flourish in science, if there > is a= > > n angry scientist waiting on the other side of the bench? The defending > pra= > > ctice in science has become a mixture of entertainment and even personal > co= > > nflicts between people involved in a Defense-opponent relation. What in > the= > > hell is the need for this conflict, and how can science ever become > produc= > > tive and non-rigid if the "birth" of scientists comes from tense and > near g= > > ladiator-like events at the psychological level? Science has one major > prob= > > lem: It promises tax-payers money results, but at the end of the payment > it= > > ends its results with "More research is required to confirm the > results". = > > Therefore, if a scientist is so dependent on tax-payers money, why > doesn't = > > he produce the results that are requested and leaves on for a new > project, = > > instead of spinning in endless repetitions of his work?
=20 > >
=20 > > I am really puzzled by this, and wonder if scientist will ever be > able to = > > break free from this grand illusion.
=20 > >
=20 > > Sergio
=20 > >

=20 > > =C2=A0

=20 > >
=20 > > font-size= > > :12px">  > > > > --========GMXBoundary73281345190195422467--> > > --485b397dd2114da77404c77ecf52 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I think most of us agree that character assassination is not part of the sc= ientific method and has little place in science.

While t= he line between personal and scientific criticism may get thin at times, it= is an easily seen line that should not get crossed.

I believe the original poster does miss the salient poi= nt about science, that it is something is built upon the panorama of commun= al observation. =A0That is, if I add potassium iodide to a solution of meth= yl chloride in Pittsburgh PA, I observe the same rate of formation of methy= l iodide if I ran the same experiment in Luzanne, Switzerland. =A0

The power of that shared observation is that we can acc= umulate a body of knowledge which allows us to explain, predict and learn. = =A0One cannot do that if the bar to scientific knowledge is set =A0at the l= evel of unsubstantiated observation. =A0

Here in the States we deal with a number of Luddites th= at want to dismiss the body of evidence on global warming. =A0Perhaps the s= trongest evidence is the fact that researchers in Osaka and Cambridge and L= os Angeles can reproduce and examine each other's work. =A0WIthout exam= ination, criticism and reproduction, then all science becomes nothing more = than jargon-filled gossip.

On Fri, Aug 17, 2012 at 5:04 PM, Amy J Austi= n docronindaemon||gmail.com <owner-= chemistry_._ccl.net> wrote:

Sent to CCL by: "Amy J Austin" [docronindaemon###gmail.com]

Dear CCLer's:

I agree with George and Ulf on the importance of peer review, and I think t= hat they both raise important points.

However, there is something else at work that has nothing to do with critic= al descussions/peer review. I have witnessed graduate students suffer perso= nal attacks during seminars(e.g., name calling). I think that is both destr= uctive and unfortunate. This behavior should not be tolerated.

Best,

Amy



> "Sergio Manzetti sergio.manzetti- -gmail.com" =A0wrote:
>
> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti|*|gmail.com]
> --=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary73281345190195422467
> Content-Type: text/plain; charset=3D"utf-8"
> Content-Transfer-Encoding: 8bit
>
> Dear CCLrs. I have always been appalled by the need to "defend&qu= ot; a thesis or some interesting findings. It has been a tradition for hund= reds of years in the academia that anything new has to be attacked and deco= mposed by the "opposing" scientists. How can anything new ever fl= ourish in science, if there is an angry scientist waiting on the other side= of the bench? The defending practice in science has become a mixture of en= tertainment and even personal conflicts between people involved in a Defens= e-opponent relation. What in the hell is the need for this conflict, and ho= w can science ever become productive and non-rigid if the "birth"= of scientists comes from tense and near gladiator-like events at the psych= ological level? Science has one major problem: It promises tax-payers money= results, but at the end of the payment it ends its results with "More= research is required to confirm the results". Therefore, if a scienti= st is so dependent on tax-payers money, why doesn't he pr!
=A0oduce the results that are requested and leaves on for= a new project, instead of spinning in endless repetitions of his work?
>
> =A0I am really puzzled by this, and wonder if scientist will eve= r be able to break free from this grand illusion.
>
> =A0Sergio
>
> --=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary73281345190195422467
> Content-Type: text/html; charset=3D"utf-8"
> Content-Transfer-Encoding: quoted-printable
>
> <span style=3D3D'font-family:Verdana'><span style=3D3= D'font-size:12px'><div>=3D20
> =A0 =A0 =A0 <span style=3D3D"font-family:Verdana"><= span style=3D3D"font-size:12px">Dear CC=3D
> Lrs. I have always been appalled by the need to "defend" a t= hesis or some i=3D
> nteresting findings. It has been a tradition for hundreds of years in = the a=3D
> cademia that anything new has to be attacked and decomposed by the &qu= ot;opposin=3D
> g" scientists. How can anything new ever flourish in science, if = there is a=3D
> n angry scientist waiting on the other side of the bench? The defendin= g pra=3D
> ctice in science has become a mixture of entertainment and even person= al co=3D
> nflicts between people involved in a Defense-opponent relation. What i= n the=3D
> =A0hell is the need for this conflict, and how can science ever become= produc=3D
> tive and non-rigid if the "birth" of scientists comes from t= ense and near g=3D
> ladiator-like events at the psychological level? Science has one major= prob=3D
> lem: It promises tax-payers money results, but at the end of the payme= nt it=3D
> =A0ends its results with "More research is required to confirm th= e results". =3D
> Therefore, if a scientist is so dependent on tax-payers money, why doe= sn't =3D
> he produce the results that are requested and leaves on for a new proj= ect, =3D
> instead of spinning in endless repetitions of his work?<br />=3D= 20
> =A0 =A0 =A0 <br />=3D20
> =A0 =A0 =A0 I am really puzzled by this, and wonder if scientist will = ever be able to =3D
> break free from this grand illusion.<br />=3D20
> =A0 =A0 =A0 <br />=3D20
> =A0 =A0 =A0 Sergio</span></span></div>=3D20
> <p style=3D3D"margin:0px; padding:0px;" >=3D20
> =A0 =A0 =A0 =3DC2=3DA0</p>=3D20
> <br />=3D20
> <span id=3D3D"editor_signature"><span style=3D3D&qu= ot;font-family:Verdana; font-size=3D
> :12px">&nbsp;</span></span></span></s= pan>
>
> --=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary73281345190195422467--
>
>



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--485b397dd2114da77404c77ecf52-- From owner-chemistry@ccl.net Fri Aug 17 22:18:01 2012 From: "Sergio Manzetti sergio.manzetti-$-gmx.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47386-120817204347-14859-IcFp0mYj7U8kLFUvkM4qqQ _ server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary73291345250617166337" Date: Sat, 18 Aug 2012 02:43:36 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti . gmx.com] --========GMXBoundary73291345250617166337 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit I think JJ and Amy are getting closer to the point I am stating. There are many cases where people with great ideas never make it to the surface, either because they are not "strong" enough to "battle" against opposition or criticism, or they simply don't want to. I know of one who had a great method to treat people, but because it was never scientifically validated, he received cold showers each time he opened up his method to scientist. In the meantime, his method treated a lot of people, and they recovered. Scientists ARE trained to validate, annihilate, exclude, disregard and eventually accept. This trait of the scientist is to me a little stupidious, it seems like House in the series at the hospital. He goes through a bunch of hypotheses and tests them all on the patient, meanwhile the patient suffers and at the end after hitting the right hypothesis he calls himself a great doctor (or at least appears to be one). Same thing are scientists, they are recognized as great after they have learned on how to tramp down opposition as the first step in their life as scientists, then they have to defend their research to grant-organization, and fill up the applications with "why this is so important for the future and society". Still in a near pseudo-darwinistic behavior, the scientist fights through the hierarchy of late nights and hard work, and at the age of 70 reaches the Emeritious stage. To many this is "life at its best", and many are also good examples of nice events, but at the end of the day, the way scientist DO science is build on that everything has to be bullet and water proof before he even discusses the theory with others, otherwise the classical debates begin. I have also heard from previous Senior Scientists passing the age of 50 of witnessing and ENJOYING debates where scientist where verbally annihilating each other, and I recall particularly what this professor said in the context with the debate he saw "it was blood on the dance floor". At the end of the day it is a litigious procedure that scientists have to "survive" through, and it creates FRICTION. This friction is my whole point of the discussion: It is energy and can be used to do great science (pr other positive things), and not wasted on discussions and debates. Those are just for entertaining the competitive nature in people. Competition, debate and discussion requires energy, again, that energy can be used for other things and is valuable. Therefore, the quite and contemplating scientist who doesn't bother about debating or showing his results before reaching a full final format, and perhaps not even showing them then but wait till people are not so interested in debating him, is a calm and relaxing scientist, that cares about the object of science, not the subject behind it or those around it. Sergio ----- Original Message ----- > From: j j robinson jameschums^^^yahoo.com Sent: 08/17/12 09:48 PM To: Manzetti, Sergio Subject: CCL: On "defending" and "opposing" science Dear CCLers, might I suggest the original correspondent watches the film "Insignificance". We all have knowledge... but I prefer insight, understanding..I suspect I am simply too stupid to find the truth.. Experiment, observation, hypothesis. The debates are not battles of gladiators, nor personal feuds..science and/or natural philosophy - is patient observation, measurement, correlation, verification of experimental facts, comparison, perspective, understanding..we debate with others to make sure we are not simply deluding ourselves or that other are not deluded. We can agree to differ, review papers, admit mistakes..we are human too. Results and conclusion do not simply result from pressing the return key and waiting to see how many "hartree's" come out at the end. J J Robinson - personal email - opinions are personal only. --========GMXBoundary73291345250617166337 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable I think = JJ and Amy are getting closer to the point I am stating. There are many cas= es where people with great ideas never make it to the surface, either becau= se they are not "strong" enough to "battle" against opposition or criticism= , or they simply don't want to. I know of one who had a great method to tre= at people, but because it was never scientifically validated, he received c= old showers each time he opened up his method to scientist. In the meantime= , his method treated a lot of people, and they recovered. Scientists ARE tr= ained to validate, annihilate, exclude, disregard and eventually accept. Th= is trait of the scientist is to me a little stupidious, it seems like House= in the series at the hospital. He goes through a bunch of hypotheses and t= ests them all on the patient, meanwhile the patient suffers and at the end = after hitting the right hypothesis he calls himself a great doctor (or at l= east appears to be one). Same thing are scientists, they are recognized as = great after they have learned on how to tramp down opposition as the first = step in their life as scientists, then they have to defend their research t= o grant-organization, and fill up the applications with "why this is so imp= ortant for the future and society". Still in a near pseudo-darwinistic = ;  behavior, the scientist fights through the hierarchy of late nights= and hard work, and at the age of 70 reaches the Emeritious stage. To many = this is "life at its best", and many are also good examples of nice events,= but at the end of the day, the way scientist DO science is build on that e= verything has to be bullet and water proof before he even discusses the the= ory with others, otherwise the classical debates begin. I have also heard f= rom previous Senior Scientists passing the age of 50 of witnessing and ENJO= YING debates where scientist where verbally annihilating each other, and I = recall particularly what this professor said in the context with the debate= he saw "it was blood on the dance floor". At the end of the day it is a li= tigious procedure that scientists have to "survive" through, and it creates= FRICTION. This friction is my whole point of the discussion: It is energy = and can be used to do great science (pr other positive things), and not was= ted on discussions and debates. Those are just for entertaining the competi= tive nature in people. Competition, debate and discussion requires energy, = again, that energy can be used for other things and is valuable.
=20 Therefore, the quite and contemplating scientist who doesn't bother about d= ebating or showing his results before reaching a full final format, and per= haps not even showing them then but wait till people are not so interested = in debating him, is a calm and relaxing scientist, that cares about the obj= ect of science, not the subject behind it or those around it.
=20
=20
=20 Sergio
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = j j robinson jameschums^^^yahoo.com

=20

=20 Sent: = 08/17/12 09:48 PM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL: On "defending" and "opposing" science

=20
=20
=20
=20
=20 Dear CCLers,
=20
=20 =C2=A0
=20
=20 might I suggest the original correspondent watches the film "Insi= gnificance". We all have knowledge... but I prefer insight, understanding..= I suspect I am simply too stupid to find the truth.. Experiment, observatio= n, hypothesis. The debates are not battles of gladiators, nor personal feud= s..science and/or natural philosophy - is patient observation, measurement,= correlation, verification of experimental facts, comparison, perspective, = understanding..we debate with others to make sure we are not simply deludin= g ourselves or that other are not deluded. We can agree to differ, review p= apers, admit mistakes..we are human too. Results and conclusion do not simp= ly result from pressing the return key and waiting to see how many "hartree= 's" come out at the end.
=20
=20 =C2=A0
=20
=20 J J Robinson - personal email - opinions are personal only.
=20
=20
=20
=20
=20 =C2=A0
=20
=20
=20
=20
=20
=20

=20 =C2=A0

=20 --========GMXBoundary73291345250617166337-- From owner-chemistry@ccl.net Fri Aug 17 22:53:00 2012 From: "Sergio Manzetti sergio.manzetti],[gmail.com" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47387-120817204711-14989-luGRJ0anUTo7JGn8ddUUYQ/./server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary73271345250822603496" Date: Sat, 18 Aug 2012 02:47:02 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti,gmail.com] --========GMXBoundary73271345250822603496 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit I think JJ and Amy are getting closer to the point I am stating. There are many cases where people with great ideas never make it to the surface, either because they are not "strong" enough to "battle" against opposition or criticism, or they simply don't want to. I know of one who had a great method to treat people, but because it was never scientifically validated, he received cold showers each time he opened up his method to scientist. In the meantime, his method treated a lot of people, and they recovered. Scientists ARE trained to validate, annihilate, exclude, disregard and eventually accept. This trait of the scientist is to me a little stupidious, it seems like House in the series at the hospital. He goes through a bunch of hypotheses and tests them all on the patient, meanwhile the patient suffers and at the end after hitting the right hypothesis he calls himself a great doctor (or at least appears to be one). Same thing are scientists, they are recognized as great after they have learned on how to tramp down opposition as the first step in their life as scientists, then they have to defend their research to grant-organization, and fill up the applications with "why this is so important for the future and society". Still in a near pseudo-darwinistic behavior, the scientist fights through the hierarchy of late nights and hard work, and at the age of 70 reaches the Emeritious stage. To many this is "life at its best", and many are also good examples of nice events, but at the end of the day, the way scientist DO science is build on that everything has to be bullet and water proof before he even discusses the theory with others, otherwise the classical debates begin. I have also heard from previous Senior Scientists passing the age of 50 of witnessing and ENJOYING debates where scientist where verbally annihilating each other, and I recall particularly what this professor said in the context with the debate he saw "it was blood on the dance floor". At the end of the day it is a litigious procedure that scientists have to "survive" through, and it creates FRICTION. This friction is my whole point of the discussion: It is energy and can be used to do great science (pr other positive things), and not wasted on discussions and debates. Those are just for entertaining the competitive nature in people. Competition, debate and discussion requires energy, again, that energy can be used for other things and is valuable. Therefore, the quite and contemplating scientist who doesn't bother about debating or showing his results before reaching a full final format, and perhaps not even showing them then but wait till people are not so interested in debating him, is a calm and relaxing scientist, that cares about the object of science, not the subject behind it or those around it. Sergio ----- Original Message ----- > From: j j robinson jameschums^^^yahoo.com Sent: 08/17/12 09:48 PM To: Manzetti, Sergio Subject: CCL: On "defending" and "opposing" science Dear CCLers, might I suggest the original correspondent watches the film "Insignificance". We all have knowledge... but I prefer insight, understanding..I suspect I am simply too stupid to find the truth.. Experiment, observation, hypothesis. The debates are not battles of gladiators, nor personal feuds..science and/or natural philosophy - is patient observation, measurement, correlation, verification of experimental facts, comparison, perspective, understanding..we debate with others to make sure we are not simply deluding ourselves or that other are not deluded. We can agree to differ, review papers, admit mistakes..we are human too. Results and conclusion do not simply result from pressing the return key and waiting to see how many "hartree's" come out at the end. J J Robinson - personal email - opinions are personal only. --========GMXBoundary73271345250822603496 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable
=20 I think= JJ and Amy are getting closer to the point I am stating. There are many ca= ses where people with great ideas never make it to the surface, either beca= use they are not "strong" enough to "battle" against opposition or criticis= m, or they simply don't want to. I know of one who had a great method to tr= eat people, but because it was never scientifically validated, he received = cold showers each time he opened up his method to scientist. In the meantim= e, his method treated a lot of people, and they recovered. Scientists ARE t= rained to validate, annihilate, exclude, disregard and eventually accept. T= his trait of the scientist is to me a little stupidious, it seems like Hous= e in the series at the hospital. He goes through a bunch of hypotheses and = tests them all on the patient, meanwhile the patient suffers and at the end= after hitting the right hypothesis he calls himself a great doctor (or at = least appears to be one). Same thing are scientists, they are recognized as= great after they have learned on how to tramp down opposition as the first= step in their life as scientists, then they have to defend their research = to grant-organization, and fill up the applications with "why this is so im= portant for the future and society". Still in a near pseudo-darwinistic&nbs= p;  behavior, the scientist fights through the hierarchy of late night= s and hard work, and at the age of 70 reaches the Emeritious stage. To many= this is "life at its best", and many are also good examples of nice events= , but at the end of the day, the way scientist DO science is build on that = everything has to be bullet and water proof before he even discusses the th= eory with others, otherwise the classical debates begin. I have also heard = > from previous Senior Scientists passing the age of 50 of witnessing and ENJ= OYING debates where scientist where verbally annihilating each other, and I= recall particularly what this professor said in the context with the debat= e he saw "it was blood on the dance floor". At the end of the day it is a l= itigious procedure that scientists have to "survive" through, and it create= s FRICTION. This friction is my whole point of the discussion: It is energy= and can be used to do great science (pr other positive things), and not wa= sted on discussions and debates. Those are just for entertaining the compet= itive nature in people. Competition, debate and discussion requires energy,= again, that energy can be used for other things and is valuable.
=20 Therefore, the quite and contemplating scientist who doesn't bother about = debating or showing his results before reaching a full final format, and pe= rhaps not even showing them then but wait till people are not so interested= in debating him, is a calm and relaxing scientist, that cares about the ob= ject of science, not the subject behind it or those around it.
=20
=20
=20 Sergio
=20
=20

=20  =

=20
=20

=20 ----- Origina= l Message -----

=20

=20 From: j j rob= inson jameschums^^^yahoo.com

=20

=20 Sent: 08/17/1= 2 09:48 PM

=20

=20 To: Manzetti,= Sergio

=20

=20 Subject: CCL:= On "defending" and "opposing" science

=20
=20
=20
=20
=20 Dear CCLers,
=20
=20 &nb= sp;
=20
=20 might I suggest the original correspondent watches the film "Insignifica= nce". We all have knowledge... but I prefer insight, understanding..I suspe= ct I am simply too stupid to find the truth.. Experiment, observation, hypo= thesis. The debates are not battles of gladiators, nor personal feuds..scie= nce and/or natural philosophy - is patient observation, measurement, correl= ation, verification of experimental facts, comparison, perspective, underst= anding..we debate with others to make sure we are not simply deluding ourse= lves or that other are not deluded. We can agree to differ, review papers, = admit mistakes..we are human too. Results and conclusion do not simply resu= lt from pressing the return key and waiting to see how many "hartree's" com= e out at the end.
=20
=20 &nb= sp;
=20
=20 J J= Robinson - personal email - opinions are personal only.=20
=20
=20
=20
=20 &= nbsp;
=20
=20
=20
=20
=20
=20

=20  =

=20
=20

=20 =C2=A0

=20
=20   --========GMXBoundary73271345250822603496-- From owner-chemistry@ccl.net Fri Aug 17 23:28:01 2012 From: "Mark Zottola mzottola[-]gmail.com" To: CCL Subject: CCL: What is Science? Message-Id: <-47388-120817211716-26159-btZEx712FIYlRrOhPuXmyA-*-server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary=e89a8f83ab8f30c32e04c7800970 Date: Fri, 17 Aug 2012 21:17:10 -0400 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola-x-gmail.com] --e89a8f83ab8f30c32e04c7800970 Content-Type: text/plain; charset=ISO-8859-1 I think most of us agree that character assassination is not part of the scientific method and has little place in science. While the line between personal and scientific criticism may get thin at times, it is an easily seen line that should not get crossed. I believe the original poster does miss the salient point about science, that it is something is built upon the panorama of communal observation. That is, if I add potassium iodide to a solution of methyl chloride in Pittsburgh PA, I observe the same rate of formation of methyl iodide if I ran the same experiment in Luzanne, Switzerland. The power of that shared observation is that we can accumulate a body of knowledge which allows us to explain, predict and learn. One cannot do that if the bar to scientific knowledge is set at the level of unsubstantiated observation. WIthout examination, criticism and reproduction, all science becomes nothing more than jargon-filled gossip. In a day and time when Luddites want to reinterpret science as flights of imagination (e.g., climate change), peer review and the scientific method are the guarantees that rational decisions based on science are trustworthy. --e89a8f83ab8f30c32e04c7800970 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I think most of us agree that charac= ter assassination is not part of the scientific method and has little place= in science.

While the line between pers= onal and scientific criticism may get thin at times, it is an easily seen l= ine that should not get crossed.

I believe the original poster does miss the salient point about science, th= at it is something is built upon the panorama of communal observation. =A0T= hat is, if I add potassium iodide to a solution of methyl chloride in Pitts= burgh PA, I observe the same rate of formation of methyl iodide if I ran th= e same experiment in Luzanne, Switzerland. =A0

The power of that shared observation is that we can accumulate a body of kn= owledge which allows us to explain, predict and learn. =A0One cannot do tha= t if the bar to scientific knowledge is set at the level of unsubstantiated= observation. =A0WIthout examination, criticism and reproduction, all scien= ce becomes nothing more than jargon-filled gossip.

In a day and time when Luddites want to reinterpret science as flights of i= magination (e.g., climate change), peer review and the scientific method ar= e the guarantees that rational decisions based on science are trustworthy.<= /div> --e89a8f83ab8f30c32e04c7800970--