From owner-chemistry@ccl.net Thu Dec 21 21:23:00 2017 From: "01233813135{}talktalk.net 01233813135{}talktalk.net" To: CCL Subject: CCL:G: Computational Science Groups on Facebook and LinkedIn Message-Id: <-53111-171220150710-6880-toXgN18mhGPQCBNiSUFPKA__server.ccl.net> X-Original-From: "01233813135(a)talktalk.net" <01233813135(a)talktalk.net> Content-Type: multipart/alternative; boundary="----=_Part_126258_11076636.1513800422802" Date: Wed, 20 Dec 2017 20:07:02 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: "01233813135%a%talktalk.net" [01233813135%a%talktalk.net] ------=_Part_126258_11076636.1513800422802 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Andreas, IO concur with your sentiments and your wish for such a free-at-po= int of access CCL but I also agree that it has too much Gaussian. I use ORC= A, which has its own forum, but it may also have something for the wider CC= L community. For the rest, congratul;ations to all the enthusiasts and many= seasonal best wishes to us all! Errol Roberts ----Original Message---- > From: owner-chemistry:ccl.net Date: 20/12/2017 6:45=20 To: "Roberts, Errol Francis "<01233813135:talktalk.net> Subj: CCL:G: Computational Science Groups on Facebook and LinkedIn Sent to CCL by: Andreas Klamt [klamt[]cosmologic.de] Dear CCL members, I am now also in the CCL since about 30 years. And I really would love to see that CCL stays the main communication channel of the computational chemistry community. It is proven, free of costs, and, as far as I know, not blocked by any technology all over the world. Many thanks to Jan for his great work over all the years. So I like to ask Gabriele Mogni: What is your motivation to start and promote another alternative channel? It will definitely weeken CCL. By the way: Is there a technological way to combine them, i.e. to see the entries of that LinkedIn group in CCL and vice versa? Nevertheless, let me express some slight (self-)criticism to the CCL community: The number of interesting discussions in has decreased in the last years. It is partly a Gaussian support forum. We should have more interesting and vidid discussions again. If we want to keep CCL alive, we need to keep it attractive, and start interesting discussion, not just report a Gaussian error message. Gaussian has their own support team. They shall care for these messages. The value of the CCL is that it most likely connects the largest number of experienced computational chemists. But if we do not share a bit of our experience in this forum, the younger colleagues, if they are interested in the experience of the elder at all, have no reason to follow CCL and will be communicate elsewhere. Best regards Andreas Am 19.12.2017 um 23:13 schrieb Jan Labanowski jkl[A]wowway.biz: > Sent to CCL by: Jan Labanowski [jkl ~ wowway.biz] > Dear CCL Members, > Since some people may be confused... The CCL (Computional Chemistry List)= and me personally (Jan Labanowski) are not related in any way to this init= iative. I learned about them from CCL like you. > Jan Labanowski > CCL Maintainer > http://www.ccl.net/ > jkl/a\ccl.net> > > --=20 Join us at the 5th-COSMO-RS-Symposium March 2018 Details at www.cosmologic.de/symposium_2018.html -------------------------------------------------- Prof. Dr. Andreas Klamt CEO / Gesch=C3=A4ftsf=C3=BChrer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone =09+49-2171-731681 fax =09+49-2171-731689 e-mail =09klamt*_*cosmologic.de web =09www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt------=_Part_126258_11076636.1513800422802 Content-Type: text/html;charset="UTF-8" Content-Transfer-Encoding: quoted-printable Andreas, IO concur with your sentiments and your wish for such a free-at-po= int of access CCL but I also agree that it has too much Gaussian. I use ORC= A, which has its own forum, but it may also have something for the wider CC= L community. For the rest, congratul;ations to all the enthusiasts and many= seasonal best wishes to us all! Errol Roberts

----Original Message----
From: owner-chemistry:ccl.net
Date: 20/12/20= 17 6:45
To: "Roberts, Errol Francis "<01233813135:talktalk.n= et>
Subj: CCL:G: Computational Science Groups on Facebook and LinkedI= n


Sent to CCL by: Andreas Klamt [klamt[]cosmologic.de]
Dear C= CL members,

I am now also in the CCL since about 30 years. And I rea= lly would love
to see that CCL stays the main communication channel of t= he
computational chemistry community. It is proven, free of costs, and, = as
far as I know, not blocked by any technology all over the world. Many=
thanks to Jan for his great work over all the years.

So I like t= o ask Gabriele Mogni: What is your motivation to start and
promote anoth= er alternative channel? It will definitely weeken CCL.
By the way: Is th= ere a technological way to combine them, i.e. to see
the entries of that= LinkedIn group in CCL and vice versa?

Nevertheless, let me express = some slight (self-)criticism to the CCL
community: The number of interes= ting discussions in has decreased in the
last years. It is partly a Gaus= sian support forum. We should have more
interesting and vidid discussion= s again.

If we want to keep CCL alive, we need to keep it attractive= , and start
interesting discussion, not just report a Gaussian error mes= sage.
Gaussian has their own support team. They shall care for these mes= sages.
The value of the CCL is that it most likely connects the largest = number
of experienced computational chemists. But if we do not share a b= it of
our experience in this forum, the younger colleagues, if they are<= br>interested in the experience of the elder at all, have no reason to
f= ollow CCL and will be communicate elsewhere.

Best regards

And= reas









Am 19.12.2017 um 23:13 schrieb = Jan Labanowski jkl[A]wowway.biz:
> Sent to CCL by: Jan Labanowski [jk= l ~ wowway.biz]
> Dear CCL Members,
> Since some people may be = confused... The CCL (Computional Chemistry List) and me personally (Jan Lab= anowski) are not related in any way to this initiative. I learned about the= m from CCL like you.
> Jan Labanowski
> CCL Maintainer
> = http://www.ccl.net/
> jkl/a\ccl.net>
>
>

--
Join us at the 5th-COSMO-RS-Symposium March 2018
Details at www.cos= mologic.de/symposium_2018.html
-----------------------------------------= ---------

Prof. Dr. Andreas Klamt
CEO / Gesch=C3=A4ftsf=C3=BChrer=
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, = Germany

phone  =09+49-2171-731681
fax    =09+= 49-2171-731689
e-mail =09klamt*_*cosmologic.de
web    = =09www.cosmologic.de

[University address:    &nb= sp; Inst. of Physical and
Theoretical Chemistry, University of Regensbur= g]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Kompl= ementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: P= rof. Dr. Andreas Klamt



-=3D This is automatically added to e= ach message by the mailing script =3D-
To recover the email address of t= he author of the message, please change
the strange characters on the to= p line to the : sign. You can also
look up the X-Original-From: line in = the mail header.
      http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sage
&= nbsp;     http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge
      http://= www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait tim= e at: http://www.ccl.net
Conference= s: http://server.ccl.net/chemistry/announcements/conferences/

Search= Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

If you= r mail bounces from CCL with 5.7.1 error, check:
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RTFI: http://www.ccl.net/che= mistry/aboutccl/instructions/




------=_Part_126258_11076636.1513800422802-- From owner-chemistry@ccl.net Thu Dec 21 21:58:00 2017 From: "Susan R. Atlas susie..sapphire.phys.unm.edu" To: CCL Subject: CCL:G: Computational Science Groups on Facebook and LinkedIn Message-Id: <-53112-171220160945-19646-QEfUlkNCltn/vwUzUpWLEQ,server.ccl.net> X-Original-From: "Susan R. Atlas" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 20 Dec 2017 14:09:09 -0700 MIME-Version: 1.0 Sent to CCL by: "Susan R. Atlas" [susie_-_sapphire.phys.unm.edu] Dear all, I too have been on CCL since (almost?) the very beginning, and I entirely agree with Andreas' sentiments. Best to Jan and the community, Susan On 12/19/2017 11:45 PM, Andreas Klamt klamt|cosmologic.de wrote: > Sent to CCL by: Andreas Klamt [klamt[]cosmologic.de] > Dear CCL members, > > I am now also in the CCL since about 30 years. And I really would love > to see that CCL stays the main communication channel of the > computational chemistry community. It is proven, free of costs, and, as > far as I know, not blocked by any technology all over the world. Many > thanks to Jan for his great work over all the years. > > So I like to ask Gabriele Mogni: What is your motivation to start and > promote another alternative channel? It will definitely weeken CCL. > By the way: Is there a technological way to combine them, i.e. to see > the entries of that LinkedIn group in CCL and vice versa? > > Nevertheless, let me express some slight (self-)criticism to the CCL > community: The number of interesting discussions in has decreased in the > last years. It is partly a Gaussian support forum. We should have more > interesting and vidid discussions again. > > If we want to keep CCL alive, we need to keep it attractive, and start > interesting discussion, not just report a Gaussian error message. > Gaussian has their own support team. They shall care for these messages. > The value of the CCL is that it most likely connects the largest number > of experienced computational chemists. But if we do not share a bit of > our experience in this forum, the younger colleagues, if they are > interested in the experience of the elder at all, have no reason to > follow CCL and will be communicate elsewhere. > > Best regards > > Andreas > > > > > > > > > > Am 19.12.2017 um 23:13 schrieb Jan Labanowski jkl[A]wowway.biz: >> Sent to CCL by: Jan Labanowski [jkl ~ wowway.biz] >> Dear CCL Members, >> Since some people may be confused... The CCL (Computional Chemistry List) and me personally (Jan Labanowski) are not related in any way to this initiative. I learned about them from CCL like you. >> Jan Labanowski >> CCL Maintainer >> http://www.ccl.net/ >> jkl/a\ccl.net> >> >> -- ------------------------------------------------------------------ Susan R. Atlas Research Professor of Physics and Astronomy (on leave academic year 2017-2018) Department of Physics & Astronomy MSC07 4220 p: 505.277.1509 1 University of New Mexico e: susie_-_sapphire.phys.unm.edu Albuquerque, NM 87131-0001 From owner-chemistry@ccl.net Thu Dec 21 22:33:01 2017 From: "David Mannock dmannock],[yahoo.com" To: CCL Subject: CCL: Please join these Computational Science groups on Facebook and LinkedI Message-Id: <-53113-171220165504-3986-fRCLrRmZbXpItKXCF2JUxA(~)server.ccl.net> X-Original-From: David Mannock Content-Type: multipart/alternative; boundary="----=_Part_2137867_857421269.1513806893976" Date: Wed, 20 Dec 2017 21:54:53 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: David Mannock [dmannock-*-yahoo.com] ------=_Part_2137867_857421269.1513806893976 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Judith, I agree with your age argument, but I have a business page on FB an= d with their new move to digital marketing, their bots are wreaking havoc f= or people who post multiple messages per day even in different groups. I ha= ve been blocked twice in the past 6 weeks for 2 x 7 days despite successful= appeals. Those successful appeals do not enable the humans in the link to = unblock a group member and those posts for that day are removed. This is al= so happening when group administrators need to send multiple messages per d= ay. The FB spam bots aim to extract money from small business users but do = not discriminate between types of user. Automatically generated replies ref= er you back to the FB guidelines and policies which attempt to enforce 'pas= sive policing'. This means you are caught in the loop that they generate to= absolve themselves of legal responsibility. This is even worse in the new = FB app 'Creative Hub'. You only have to watch the recent video where FB exe= cs were put through the wringer by the US committee investigating Russian i= nterference in the US Presidential election and were asked why they could c= reate apps to get all sorts of info on the general public, yet could not cr= eate an app to selectively flag political advertising influencing the US Pr= esidential election to realize this situation. Money comes ahead of ethical= responsibility and Mr Zuckerberg is only worth about $70 billion US and ma= y need more revenue to buy himself a new luxury yacht!. There is a war goin= g on out there as these 'social media' sites try to generate new sources of= funds. These companies are presently in a state of flux and share prices a= re changing daily. This is why I suggested the cloud solution, where a page= can have thousands of followers. In the long term, it is inevitable that w= e will all be bombarded by advertising for things that we do not need. Davi= d =20 On Wednesday, December 20, 2017 11:34 AM, Judith Rommel jbr36++cam.ac.u= k wrote: =20 =20 Sent to CCL by: Judith Rommel [jbr36:_:cam.ac.uk] Dear all, clearly there are advantages in having both the well managed CCL list and social media groups to meet and discuss. We may have different preferences depending on which generation we come > from. https://www.entrepreneur.com/article/228029 Having both connects the generations of researchers and offers the choice for each preference. Best wishes, Judith Rommel On 20/12/2017 08:08, Michel Petitjean petitjean.chiral/agmail.com wrote: > Sent to CCL by: Michel Petitjean [petitjean.chiral() gmail.com] > I agree with David and Andreas. > I do not want to register on facebook or LinkedIn. > Several places to look means wasted time, and I do not evoke privacy > policy, spamming (occurs with LinkedIn), etc. > The CCL is very well managed by Jan and it suffices. > Best regards, > Michel. > > Michel Petitjean > MTi, INSERM UMR-S 973, University Paris 7, > 35 rue Helene Brion, 75205 Paris Cedex 13, France. > Phone: +331 5727 8434; Fax: +331 5727 8372 > E-mail: petitjean.chiral,,gmail.com (preferred), >=C2=A0 =C2=A0 =C2=A0 =C2=A0 michel.petitjean,,univ-paris-diderot.fr > http://petitjeanmichel.free.fr/itoweb.petitjean.html > >> 2017-12-19 20:39 GMT+03:00 David Mannock dmannock||yahoo.com >> : >>> Agree with Andreas. One site is better than 3! It should have everythin= g in one place and must have a files section. Personally, I do follow CCL, = but 3 sites NO! If CCL must be moved to a more modern app for the smartphon= e generation, it should follow the same format here which is interesting an= d useful, even for retired geezers like me! It must be searchable from with= in and from Google. I suggest that before radical moves are made, we discus= s what subscribers to CCL want and who will be the Admins for any new site. >>> Given the move towards digital publishing of many social media sites, w= e also have to look forward to a time when access may require payment. Woul= d a simple cloud listing be better than a social media site? David Mannock >>> >>> >>> On Tuesday, December 19, 2017 2:46 AM, Andreas Klamt klamt|a|cosmologic= .de >>> wrote: >>> >>> >>> >>> Sent to CCL by: Andreas Klamt [klamt+/-cosmologic.de] >>> ... oops, and even more, I see that your group is different from the Li= nkedIn group >>> >>> Computational Chemistry >>> https://www.linkedin.com/groups/1117927 >>> >>> What a pity!!! >>> >>> Andreas --=20 Dr. Judith B. Rommel Department of Chemistry University of Cambridge Lensfield Road, Cambridge, CB2 1EW http://people.ds.cam.ac.uk/jbr36 Twitter: ]*[jbr_sience Email: jbr36]*[cam.ac.uk -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_2137867_857421269.1513806893976 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Judith, I agree= with your age argument, but I have a business page on FB and with their ne= w move to digital marketing, their bots are wreaking havoc for people who p= ost multiple messages per day even in different groups. I have been blocked= twice in the past 6 weeks for 2 x 7 days despite successful appeals. Those= successful appeals do not enable the humans in the link to unblock a group= member and those posts for that day are removed. This is also happening wh= en group administrators need to send multiple messages per day. The FB spam= bots aim to extract money from small business users but do not discriminat= e between types of user. Automatically generated replies refer you back to = the FB guidelines and policies which attempt to enforce 'passive policing'.= This means you are caught in the loop that they generate to absolve themse= lves of legal responsibility. This is even worse in the new FB app 'Creativ= e Hub'. You only have to watch the recent video where FB execs were put thr= ough the wringer by the US committee investigating Russian interference in = the US Presidential election and were asked why they could create apps to g= et all sorts of info on the general public, yet could not create an app to = selectively flag political advertising influencing the US Presidential elec= tion to realize this situation. Money comes ahead of ethical responsibility= and Mr Zuckerberg is only worth about $70 billion US and may need more rev= enue to buy himself a new luxury yacht!. There is a war going on out there = as these 'social media' sites try to generate new sources of funds. These c= ompanies are presently in a state of flux and share prices are changing dai= ly. This is why I suggested the cloud solution, where a page can have thous= ands of followers. In the long term, it is inevitable that we will all be b= ombarded by advertising for things that we do not need. David


On Wednesday, December 20, 2017 11:34 AM,= Judith Rommel jbr36++cam.ac.uk <owner-chemistry%a%ccl.net> wrote:
<= /font>



=
Sent to CCL by: Judith Rommel [jbr36:_:cam.ac.uk]
Dear all,

clearly there are advantages in having both the well managed CC= L list
and social media groups to meet and discus= s.
We may have different preferences depending on= which generation we come
> from.
https://www.entrepreneur.com/article/228029
Having both connects the generations of researchers and offers = the
choice for each preference.

Best wishes,
= Judith Rommel



On 20/12/2017 08:08, Michel P= etitjean petitjean.chiral/agmail.com wrote:
> = Sent to CCL by: Michel Petitjean [petitjean.chiral() gmail.com]
> I agree with David and Andreas.
> I do not want to register on facebook or LinkedIn.
> Several places to look means wasted time, and I do not evoke= privacy
> policy, spamming (occurs with Linke= dIn), etc.
> The CCL is very well managed by J= an and it suffices.
> Best regards,
<= div dir=3D"ltr">> Michel.
>
> Michel Petitjean
> MTi, INSERM= UMR-S 973, University Paris 7,
> 35 rue Helen= e Brion, 75205 Paris Cedex 13, France.
> Phone= : +331 5727 8434; Fax: +331 5727 8372
> E-mail= : petitjean.chiral,,gmail.com (preferred),
>&n= bsp;       michel.petitjean,,univ-paris-diderot.fr
>
>&= gt; 2017-12-19 20:39 GMT+03:00 David Mannock dmannock||yahoo.com
<= div dir=3D"ltr">>> <owner-chemistry()ccl.net>:
>>> Agree with Andreas. One site is better than 3! It sh= ould have everything in one place and must have a files section. Personally= , I do follow CCL, but 3 sites NO! If CCL must be moved to a more modern ap= p for the smartphone generation, it should follow the same format here whic= h is interesting and useful, even for retired geezers like me! It must be s= earchable from within and from Google. I suggest that before radical moves = are made, we discuss what subscribers to CCL want and who will be the Admin= s for any new site.
>>> Given the move t= owards digital publishing of many social media sites, we also have to look = forward to a time when access may require payment. Would a simple cloud lis= ting be better than a social media site? David Mannock
>>>
>>>
>>> On Tuesday, December 19, 2017 2:46 AM, Andreas Klamt = klamt|a|cosmologic.de
>>> <owner-chem= istry=C3=8Cl.net> wrote:
>>>
>>>
>>>
>>> Sent to CCL by: Andreas Klamt [klamt+/-co= smologic.de]
>>> ... oops, and even more= , I see that your group is different from the LinkedIn group
>>>
>>> Computation= al Chemistry
>>>
>>> What a pity!!!
>>>
>>> Andreas

=
--
Dr. Judith B. Rommel
Department of Chemistry
= University of Cambridge
Lensfield Road, Cambridge= , CB2 1EW

Twitter: ]*[jbr_sience
Email: jbr36]*[cam.ac.uk

<= div dir=3D"ltr">

-=3D = This is automatically added to each message by the mailing script =3D-
<= /div>
To recover the email address of the author of the mes= sage, please change
the strange characters on the= top line to the %a% sign. You can also
look up the= X-Original-From: line in the mail header.
------=_Part_2137867_857421269.1513806893976-- From owner-chemistry@ccl.net Thu Dec 21 23:08:01 2017 From: "Tymofii Nikolaienko tim_mail+*+ukr.net" To: CCL Subject: CCL:G: Computational Science Groups on Facebook and LinkedIn Message-Id: <-53114-171220171552-6104-SgOtoplVBBcb3k/rwMjEJg+/-server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Language: uk Content-Type: multipart/alternative; boundary="------------C75B838019409AA046CC5D42" Date: Thu, 21 Dec 2017 00:15:33 +0200 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail]-[ukr.net] This is a multi-part message in MIME format. --------------C75B838019409AA046CC5D42 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear all, For me that 'invitation' for joining some other groups also looked a bit irrelevant for this mailing list. It's a pity indeed that the number of deep discussions on CCL seems not to rise in the last 6 years. Still, I'd like to encourage the idea of increasing the number of non-Gaussian-error-message-related topics. And as a topic which, I hope, could be of interest for 'the younger colleagues' (I'm one of them in fact) could be enriching the list of forthcoming conferences and other events on quantum chemistry and computational modeling which are worth visiting in Spring/Summer/Autumn 2018 for not just hearing reports about applying some well-established method for solving particular a practical problem of purely chemical engineering interest, but for hearing also the vision of the directions in which the theory, the tools and the models seem to undergo the most active development in the nearest future. I know about the CCL's page http://www.ccl.net/chemistry/a/conferences/ but my feeling is that this list still misses the links to some additional important events. Best regards, Tymofii --- Tymofii Nikolaienko, Ph.D., Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, Ukraine 20.12.2017 8:45, Andreas Klamt klamt|cosmologic.de пише: > Sent to CCL by: Andreas Klamt [klamt[]cosmologic.de] > Dear CCL members, > > I am now also in the CCL since about 30 years. And I really would love > to see that CCL stays the main communication channel of the > computational chemistry community. It is proven, free of costs, and, as > far as I know, not blocked by any technology all over the world. Many > thanks to Jan for his great work over all the years. > > So I like to ask Gabriele Mogni: What is your motivation to start and > promote another alternative channel? It will definitely weeken CCL. > By the way: Is there a technological way to combine them, i.e. to see > the entries of that LinkedIn group in CCL and vice versa? > > Nevertheless, let me express some slight (self-)criticism to the CCL > community: The number of interesting discussions in has decreased in the > last years. It is partly a Gaussian support forum. We should have more > interesting and vidid discussions again. > > If we want to keep CCL alive, we need to keep it attractive, and start > interesting discussion, not just report a Gaussian error message. > Gaussian has their own support team. They shall care for these messages. > The value of the CCL is that it most likely connects the largest number > of experienced computational chemists. But if we do not share a bit of > our experience in this forum, the younger colleagues, if they are > interested in the experience of the elder at all, have no reason to > follow CCL and will be communicate elsewhere. > > Best regards > > Andreas > > > > > > > > > > Am 19.12.2017 um 23:13 schrieb Jan Labanowski jkl[A]wowway.biz: >> Sent to CCL by: Jan Labanowski [jkl ~ wowway.biz] >> Dear CCL Members, >> Since some people may be confused... The CCL (Computional Chemistry List) and me personally (Jan Labanowski) are not related in any way to this initiative. I learned about them from CCL like you. >> Jan Labanowski >> CCL Maintainer >> http://www.ccl.net/ >> jkl/a\ccl.net> >> >> --------------C75B838019409AA046CC5D42 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear all,

For me that 'invitation' for joining some other groups also looked a bit irrelevant for this mailing list.
It's a pity indeed that the number of deep discussions on CCL seems not to rise in the last 6 years.

Still, I'd like to encourage the idea of increasing the number of non-Gaussian-error-message-related topics.

And as a topic which, I hope, could be of interest for 'the younger colleagues' (I'm one of them in fact) could be
enriching the list of forthcoming conferences and other events on quantum chemistry and computational modeling
which are worth visiting in Spring/Summer/Autumn 2018 for not just hearing reports about applying some well-established
method for solving particular a practical problem of purely chemical engineering interest, but for hearing also the vision
of the directions in which the theory, the tools and the models seem to undergo the most active development in the nearest future.


I know about the CCL's page http://www.ccl.net/chemistry/a/conferences/
but my feeling is that this list still misses the links to some additional important events.


Best regards,
Tymofii



---
Tymofii Nikolaienko, Ph.D.,
Faculty of Physics,
Taras Shevchenko National University of Kyiv,
64/13, Volodymyrska Street, 01601 Kyiv, Ukraine



20.12.2017 8:45, Andreas Klamt klamt|cosmologic.de пише:
Sent to CCL by: Andreas Klamt [klamt[]cosmologic.de]
Dear CCL members,

I am now also in the CCL since about 30 years. And I really would love
to see that CCL stays the main communication channel of the
computational chemistry community. It is proven, free of costs, and, as
far as I know, not blocked by any technology all over the world. Many
thanks to Jan for his great work over all the years.

So I like to ask Gabriele Mogni: What is your motivation to start and
promote another alternative channel? It will definitely weeken CCL.
By the way: Is there a technological way to combine them, i.e. to see
the entries of that LinkedIn group in CCL and vice versa?

Nevertheless, let me express some slight (self-)criticism to the CCL
community: The number of interesting discussions in has decreased in the
last years. It is partly a Gaussian support forum. We should have more
interesting and vidid discussions again.

If we want to keep CCL alive, we need to keep it attractive, and start
interesting discussion, not just report a Gaussian error message.
Gaussian has their own support team. They shall care for these messages.
The value of the CCL is that it most likely connects the largest number
of experienced computational chemists. But if we do not share a bit of
our experience in this forum, the younger colleagues, if they are
interested in the experience of the elder at all, have no reason to
follow CCL and will be communicate elsewhere.

Best regards

Andreas









Am 19.12.2017 um 23:13 schrieb Jan Labanowski jkl[A]wowway.biz:

Sent to CCL by: Jan Labanowski [jkl ~ wowway.biz]
Dear CCL Members,
Since some people may be confused... The CCL (Computional Chemistry List) and me personally (Jan Labanowski) are not related in any way to this initiative. I learned about them from CCL like you.
Jan Labanowski
CCL Maintainer
http://www.ccl.net/
jkl/a\ccl.net>




    

    

  


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From owner-chemistry@ccl.net Thu Dec 21 23:44:01 2017
From: "Martin C. Schwarzer schwarzer]=[mail.de" 
To: CCL
Subject: CCL:G: Combining Z-matrix with Cartesian coordinates in Gaussian
Message-Id: <-53115-171221023023-9919-MVFOKb8Oy3pReD8PnUyFOA-$-server.ccl.net>
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Sent to CCL by: "Martin C. Schwarzer" [schwarzer_-_mail.de]
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> From: "Martin C. Schwarzer" 
To: CCL Subscribers 
Message-ID: 
Subject: Re: CCL:G: Combining Z-matrix with Cartesian coordinates in Gaussian
References: <53110-171220231326-13195-ECRg4LaDg3cm/SIQOwak0A_-_server.ccl.net>
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With Gaussian 16, use generalised internal coordinates (GIC), see
http://gaussian.com/geom/ (GIC tab)

The following should do what you desire. I have symmetrised the molecule
at first (it breaks around OoPla=3D1.2) and changed to pm6 for testing. I=
t
should work for other methods, too.
Note that this is not available in G09.

Best regards, Martin

%chk=3Dpm6.scan.chk
%nproc=3D2
%mem=3D8000MB
#P PM6
OPT(MaxCycle=3D100)
SYMMETRY(PG=3DC4v)
SCF(MaxCycle=3D500,xqc)
GEOM(ModRedundant,GIC)

title

0 1
Zn       0.000000000      0.000000000      0.200000000
N       -2.045528736      0.000000000      0.000000000
N        0.000000000      2.045528736      0.000000000
N        0.000000000     -2.045528736      0.000000000
N        2.045528736      0.000000000      0.000000000
C        1.125466850      2.875570225      0.000000000
C        2.453389936      2.453389936      0.000000000
C        2.875570225      1.125466850      0.000000000
H        3.227317131      3.227317131      0.000000000
C       -1.125466850      2.875570225      0.000000000
C       -2.453389936      2.453389936      0.000000000
C       -2.875570225      1.125466850      0.000000000
H       -3.227317131      3.227317131      0.000000000
C       -2.875570225     -1.125466850      0.000000000
C       -2.453389936     -2.453389936      0.000000000
C       -1.125466850     -2.875570225      0.000000000
H       -3.227317131     -3.227317131      0.000000000
C        1.125466850     -2.875570225      0.000000000
C        2.453389936     -2.453389936      0.000000000
C        2.875570225     -1.125466850      0.000000000
H        3.227317131     -3.227317131      0.000000000
C        0.680645967     -4.281390432      0.000000000
C       -0.680645967     -4.281390432      0.000000000
C       -4.281390432     -0.680645967      0.000000000
C       -4.281390432      0.680645967      0.000000000
C        4.281390432     -0.680645967      0.000000000
C        4.281390432      0.680645967      0.000000000
C        0.680645967      4.281390432      0.000000000
C       -0.680645967      4.281390432      0.000000000
H        1.354119189     -5.116535609      0.000000000
H       -1.354119189     -5.116535609      0.000000000
H       -5.116535609     -1.354119189      0.000000000
H       -5.116535609      1.354119189      0.000000000
H       -1.354119189      5.116535609      0.000000000
H        1.354119189      5.116535609      0.000000000
H        5.116535609     -1.354119189      0.000000000
H        5.116535609      1.354119189      0.000000000

A(*,1,*) remove
XZinc(inactive)=3DXCntr(1)
YZinc(inactive)=3DYCntr(1)
ZZinc(inactive)=3DZCntr(1)
XLiga(inactive)=3DXCntr(2-5)
YLiga(inactive)=3DYCntr(2-5)
ZLiga(inactive)=3DZCntr(2-5)
OoPla=3Dsqrt[(XZinc-XLiga)^2+(YZinc-YLiga)^2+(ZZinc-ZLiga)^2]*0.529
OoPla(NSteps=3D20, StepSize=3D0.2)





Am Thu 21/12/2017 um 1:13 PM schrieb Guzman, Francisco fg58-$-njit.edu:
> If you try opt=3D(modredundant,cartesian)
>=20
> You should see the following error at the end of the output file:
> =C2=A0-----------------------------------------
> =C2=A0Cannot AddRedundant with Cartesian or Z-matrix opts.
> =C2=A0Error termination via Lnk1e in l1.exe
>=20
> From the description of your problem, you should be able to use
> modredundant as a method of freezing a bond/angle/dihedral and relax th=
e
> rest of the structures by adding the following 1 space after your z-mat=
rix.
>=20
> *Freeze bond between atom 1 & 2:
> *
> B 1 2 F
>=20
> *Freeze angle between atom 1 , 2, & 3:
> *
> A 1 2 3 F
>=20
> *Freeze dihedral between atom 1 , 2,=C2=A0 3, & 4:
> *
> D 1 2 3 4 F
>=20
> This is all with Gaussian 09, Rev. C,=C2=A0 At least for Gaussian, I do=
 not
> know of another way to freeze part of a structure and optimize without
> using modredundant.
> **
> **
> **
>=20
> On Tue, Dec 19, 2017 at 10:20 AM, Grigoriy Zhurko
> reg_zhurko#chemcraftprog.com 
> > wrote:
>=20
>=20
>     Sent to CCL by: Grigoriy Zhurko [reg_zhurko:chemcraftprog.com
>     ]
>=20
>=20
>     > What are the errors?
>=20
>     =C2=A0 Most atoms are frozen.
>=20
>     > It's also unclear what you are trying to do.
>     > Are you trying to do a relaxed scan (PES), rigid scan,=C2=A0 or j=
ust
>     > optimize?
>=20
>     Relaxed PES scan.
>=20
>     > If it's a relaxed scan, then opt=3Dmodredundant is
>     > required.
>=20
>     =C2=A0 Usually opt=3Dmodredundant implies fixing (scanning) a dista=
nce,
>     angle or a dihedral, but I need to fix a distance between a real
>     atom and a dummy atom between two other real atoms. I don't see how=

>     I can specify this constraint with modreduntant only.
>=20
>     >=C2=A0 I believe for any modredundant job Gaussian internally
>     > optimizes with a z-matrix only.
>=20
>     This is strange for me. I found that Z-matrices are a very bad
>     choice for optimizing rings.
>=20
>     > Something along the lines of forcing
>     > the job to optimize using cartesian coordinates, opt=3D(modreduda=
nt,
>     > cartersian), will not work.
>=20
>     Are you sure?
>=20
>=20
>=20
>=20
>     =C2=A0 Sincerely,
>     =C2=A0 Grigoriy Zhurko.
>=20
>=20
>=20
>     -=3D This is automatically added to each message by the mailing scr=
ipt =3D-
>     To recover the email address of the author of the message, please c=
hange
>     E-mail to subscribers: CHEMISTRY^-^ccl.net
>      or use:
>     =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_messag=
e
>     
>=20
>     E-mail to administrators: CHEMISTRY-REQUEST^-^ccl.net
>      or use
>     =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_messag=
e
>     
>=20>     =C2=A0 =C2=A0 =C2=A0>     
>=20>=20>     Conferences:
>     http://server.ccl.net/chemistry/announcements/conferences/
>     
>=20=

>     
>=20
>     =C2=A0 =C2=A0 =C2=A0
>=20>     
>=20
>=20
>=20
>=20
>=20
> --=20
> Francisco Guzman
> PhD Candidate
> Otto H. York Department of Chemical, Biological and Pharmaceutical
> Engineering
> New Jersey Institute of Technology
> Email:=C2=A0fg58^-^njit.edu
> ,=C2=A0guzman.research^-^gmail.com
> 


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