From owner-chemistry@ccl.net Wed May 16 03:36:00 2007 From: "Ulrike Salzner salzner++fen.bilkent.edu.tr" To: CCL Subject: CCL:G: CASMP2 (G03) Message-Id: <-34274-070515112739-10757-yyiaQa/TLlivRPq0zoEFUw[-]server.ccl.net> X-Original-From: Ulrike Salzner Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 15 May 2007 17:41:27 +0300 MIME-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner^-^fen.bilkent.edu.tr] Hello, while trying to calculate the excitition energies of the bithiophene dication with CASMP2 using Gaussian 03 I ran into the following problem. I am using all of the pi-electrons and pi-orbitals (10 electrons and 10 orbitals). I got the ground and 5 excited states at the CASSCF level without problems. Then I tried CASMP2 with the same active space. First there is a warning that there are more than 10000 configurations, there are actually about 63504. In the MP2 part all confuguratons are skipped and then it prints: "Multireference MP2 with 0 configurations" and the energy is same as without MP2. The same happens for ground and first excited state. What is the problem? Is the active space too large? After reducing the active space to (8,8), MP2 runs using 21 configurations. How are the configurations selected? How reliable is such a result? Will it use more configurations, if I reduce the active space further? Thanks for assisstance, Ulrike From owner-chemistry@ccl.net Wed May 16 05:33:00 2007 From: "izwan zainurul zainurulizwan80(0)yahoo.com" To: CCL Subject: CCL: docking problem Message-Id: <-34275-070516051432-19554-cqLfD9t7dJfFVg1emFy02A!^!server.ccl.net> X-Original-From: izwan zainurul Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-411484272-1179306865=:41203" Date: Wed, 16 May 2007 02:14:25 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: izwan zainurul [zainurulizwan80-x-yahoo.com] --0-411484272-1179306865=:41203 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hai all, I had dock cyclodextrin with some compound (neutral host) and done energy minimization. When the result came out it showed: Energy of vdw = 49.1291 and energy of electrostatic= -1.2875. Why this happen? (I used MM2 force field) best wishes, -izwan --------------------------------- You snooze, you lose. Get messages ASAP with AutoCheck in the all-new Yahoo! Mail Beta. --0-411484272-1179306865=:41203 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hai all,
 
I had dock cyclodextrin with some compound (neutral host) and done energy minimization. When the result came out it showed: Energy of  vdw =  49.1291 and          energy of electrostatic= -1.2875. Why this happen? (I used MM2 force field)
 
best wishes,
-izwan

You snooze, you lose. Get messages ASAP with AutoCheck
in the all-new Yahoo! Mail Beta. --0-411484272-1179306865=:41203-- From owner-chemistry@ccl.net Wed May 16 06:19:01 2007 From: "Yousef Sharifi ysharifi^gmail.com" To: CCL Subject: CCL:G: Gaussian on SGI ALTIX Message-Id: <-34276-070516061713-10369-DZuXyjDIq5ZRCSkF9O66hA%server.ccl.net> X-Original-From: "Yousef Sharifi" Date: Wed, 16 May 2007 06:17:09 -0400 Sent to CCL by: "Yousef Sharifi" [ysharifi{:}gmail.com] I am trying to run gaussian 03 on an SGI ALTIX machine(64 processors), but I can not set the number of processors more than 4. Here is the error: " %mem=2GB %nproc=8 Will use up to 8 processors via shared memory. Inconsistency in NProc: NTCur= 8 but real number of threads= 4 N= 10 NumPrc= 8 MaxCur= 8 NP= 8. " Any comments? From owner-chemistry@ccl.net Wed May 16 06:53:00 2007 From: "John McKelvey jmmckel---gmail.com" To: CCL Subject: CCL:G: CASMP2 (G03) Message-Id: <-34277-070516051607-19763-bPdEiyivBuvN12kTtlHXrA===server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_17849_3600524.1179305301294" Date: Wed, 16 May 2007 04:48:21 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel#gmail.com] ------=_Part_17849_3600524.1179305301294 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Thiophene has 6 pi electrons, and I would assume that the bithiophene you have has 12 pi electrons... This doesn't answer the CASMP2 issue, however. John McKelvey On 5/15/07, Ulrike Salzner salzner++fen.bilkent.edu.tr < owner-chemistry_+_ccl.net> wrote: > > > Sent to CCL by: Ulrike Salzner [salzner^-^fen.bilkent.edu.tr] > > Hello, > while trying to calculate the excitition energies of the bithiophene > dication with CASMP2 using Gaussian 03 I ran into the following problem. > I am using all of the pi-electrons and pi-orbitals (10 electrons and 10 > orbitals). I got the ground and 5 excited states at the CASSCF level > without problems. Then I tried CASMP2 with the same active space. First > there is a warning that there are more than 10000 configurations, there > are actually about 63504. In the MP2 part all confuguratons are skipped > and then it prints: > "Multireference MP2 with 0 configurations" > and the energy is same as without MP2. The same happens for ground and > first excited state. What is the problem? Is the active space too large? > After reducing the active space to (8,8), MP2 runs using 21 > configurations. > How are the configurations selected? How reliable is such a result? Will > it use more configurations, if I reduce the active space further? > Thanks for assisstance, > Ulrike> > > > ------=_Part_17849_3600524.1179305301294 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Thiophene has 6 pi electrons, and I would assume that the bithiophene you have has 12 pi electrons... This doesn't answer the CASMP2 issue, however.

John McKelvey

On 5/15/07, Ulrike Salzner salzner++fen.bilkent.edu.tr <owner-chemistry_+_ccl.net> wrote:

Sent to CCL by: Ulrike Salzner [salzner^-^fen.bilkent.edu.tr]

Hello,
while trying to calculate the excitition energies of the bithiophene
dication with CASMP2 using Gaussian 03 I ran into the following problem.
I am using all of the pi-electrons and pi-orbitals (10 electrons and 10
orbitals). I got the ground and 5 excited states at the CASSCF level
without problems. Then I tried CASMP2 with the same active space. First
there is a warning that there are more than 10000 configurations, there
are actually about 63504. In the MP2 part all confuguratons are skipped
and then it prints:
"Multireference MP2 with 0 configurations"
and the energy is same as without MP2. The same happens for ground and
first excited state. What is the problem? Is the active space too large?
After reducing the active space to (8,8), MP2 runs using 21 configurations.
How are the configurations selected? How reliable is such a result? Will
it use more configurations, if I reduce the active space further?
Thanks for assisstance,
Ulrike



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------=_Part_17849_3600524.1179305301294-- From owner-chemistry@ccl.net Wed May 16 08:01:00 2007 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas .. chem.elte.hu" To: CCL Subject: CCL:G: Gaussian on SGI ALTIX Message-Id: <-34278-070516075623-1801-61ExEcgEI6Yy2M6+alOZKA[]server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Wed, 16 May 2007 13:53:53 +0200 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas]-[chem.elte.hu] Hi, On Altix machines it is possible to give a user no more then a certain number of processors. Ask the system administrators if this applies. Good luck, Ödön On Wed, 2007-05-16 at 06:17 -0400, Yousef Sharifi ysharifi^gmail.com wrote: > Sent to CCL by: "Yousef Sharifi" [ysharifi{:}gmail.com] > I am trying to run gaussian 03 on an SGI ALTIX machine(64 processors), but I can not set the number of processors more than 4. Here is the error: > " > %mem=2GB > %nproc=8 > Will use up to 8 processors via shared memory. > Inconsistency in NProc: NTCur= 8 but real number of threads= 4 > N= 10 NumPrc= 8 MaxCur= 8 NP= 8. > " > > Any comments?> > > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Wed May 16 08:36:00 2007 From: "Ulrike Salzner salzner*o*fen.bilkent.edu.tr" To: CCL Subject: CCL:G: CASMP2 (G03) Message-Id: <-34279-070516075901-2048-hSR9FmHwUsqA+kjotcm4pA===server.ccl.net> X-Original-From: Ulrike Salzner Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 16 May 2007 14:58:37 +0300 MIME-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner^^fen.bilkent.edu.tr] Thanks John, but you overlooked that it is a dication. Regards, Ulrike John McKelvey jmmckel---gmail.com schrieb: > Thiophene has 6 pi electrons, and I would assume that the bithiophene > you have has 12 pi electrons... This doesn't answer the CASMP2 issue, > however. > > John McKelvey > > On 5/15/07, *Ulrike Salzner salzner++fen.bilkent.edu.tr* > > wrote: > > > Sent to CCL by: Ulrike Salzner [salzner^-^fen.bilkent.edu.tr > ] > > Hello, > while trying to calculate the excitition energies of the bithiophene > dication with CASMP2 using Gaussian 03 I ran into the following > problem. > I am using all of the pi-electrons and pi-orbitals (10 electrons > and 10 > orbitals). I got the ground and 5 excited states at the CASSCF level > without problems. Then I tried CASMP2 with the same active space. > First > there is a warning that there are more than 10000 configurations, > there > are actually about 63504. In the MP2 part all confuguratons are > skipped > and then it prints: > "Multireference MP2 with 0 configurations" > and the energy is same as without MP2. The same happens for ground and > first excited state. What is the problem? Is the active space too > large? > After reducing the active space to (8,8), MP2 runs using 21 > configurations. > How are the configurations selected? How reliable is such a > result? Will > it use more configurations, if I reduce the active space further? > Thanks for assisstance, > Ulrike > > > > > > > > > E-mail to subscribers: CHEMISTRY^ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST^ccl.net > or use> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig > (login: ccl, Password: search)> > > > > > From owner-chemistry@ccl.net Wed May 16 09:11:00 2007 From: "makowskm a chemia.uj.edu.pl" To: CCL Subject: CCL:G: CASMP2 (G03) Message-Id: <-34280-070516082301-12630-ToW7aZkBYRBO6a+hZLMqdQ%server.ccl.net> X-Original-From: makowskm*chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Wed, 16 May 2007 13:47:20 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: makowskm(-)chemia.uj.edu.pl Sorry for not really answering your question, but the best advice I can offer if you want to calculate dynamic correlation on top of CASSCF (MCSCF) wavefunction is to use another software. With all respect to Gaussian capabilities the better (more efficient and powerful) choices would be CASPT2 in Molcas (Molpro) or MRMBPT in Gamess. With regards, Marcin Makowski From owner-chemistry@ccl.net Wed May 16 09:52:00 2007 From: "Yousef Sharifi ysharifi++gmail.com" To: CCL Subject: CCL:G: Gaussian on SGI ALTIX Message-Id: <-34281-070516092907-29181-K8wgSODFPx0usDUPH/zwoQ###server.ccl.net> X-Original-From: "Yousef Sharifi" Content-Language: en-us Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Wed, 16 May 2007 08:29:45 -0400 MIME-Version: 1.0 Sent to CCL by: "Yousef Sharifi" [ysharifi[*]gmail.com] The admin said there is a limitation of 16 processors. -----Original Message----- > From: owner-chemistry++ccl.net [mailto:owner-chemistry++ccl.net] Sent: Wednesday, May 16, 2007 7:54 AM To: Sharifi, Yousef Subject: CCL:G: Gaussian on SGI ALTIX Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas]-[chem.elte.hu] Hi, On Altix machines it is possible to give a user no more then a certain number of processors. Ask the system administrators if this applies. Good luck, Ödön On Wed, 2007-05-16 at 06:17 -0400, Yousef Sharifi ysharifi^gmail.com wrote: > Sent to CCL by: "Yousef Sharifi" [ysharifi{:}gmail.com] > I am trying to run gaussian 03 on an SGI ALTIX machine(64 processors), but I can not set the number of processors more than 4. Here is the error: > " > %mem=2GB > %nproc=8 > Will use up to 8 processors via shared memory. > Inconsistency in NProc: NTCur= 8 but real number of threads= 4 > N= 10 NumPrc= 8 MaxCur= 8 NP= 8. > " > > Any comments?> > > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkashttp://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 Wed May 16 10:42:01 2007 From: "John McKelvey jmmckel^gmail.com" To: CCL Subject: CCL:G: CASMP2 (G03) Message-Id: <-34282-070516104117-9112-4GjuFFEF5Zq4C2lBM6WZEg%x%server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_22326_8809484.1179326461736" Date: Wed, 16 May 2007 10:41:01 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel===gmail.com] ------=_Part_22326_8809484.1179326461736 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Ulrike, Regrets.. John On 5/16/07, Ulrike Salzner salzner*o*fen.bilkent.edu.tr < owner-chemistry{}ccl.net> wrote: > > > Sent to CCL by: Ulrike Salzner [salzner^^fen.bilkent.edu.tr] > Thanks John, > but you overlooked that it is a dication. > Regards, > Ulrike > > John McKelvey jmmckel---gmail.com schrieb: > > Thiophene has 6 pi electrons, and I would assume that the bithiophene > > you have has 12 pi electrons... This doesn't answer the CASMP2 issue, > > however. > > > > John McKelvey > > > > On 5/15/07, *Ulrike Salzner salzner++fen.bilkent.edu.tr* > > > wrote: > > > > > > Sent to CCL by: Ulrike Salzner [salzner^-^fen.bilkent.edu.tr > > ] > > > > Hello, > > while trying to calculate the excitition energies of the bithiophene > > dication with CASMP2 using Gaussian 03 I ran into the following > > problem. > > I am using all of the pi-electrons and pi-orbitals (10 electrons > > and 10 > > orbitals). I got the ground and 5 excited states at the CASSCF level > > without problems. Then I tried CASMP2 with the same active space. > > First > > there is a warning that there are more than 10000 configurations, > > there > > are actually about 63504. In the MP2 part all confuguratons are > > skipped > > and then it prints: > > "Multireference MP2 with 0 configurations" > > and the energy is same as without MP2. The same happens for ground > and > > first excited state. What is the problem? Is the active space too > > large? > > After reducing the active space to (8,8), MP2 runs using 21 > > configurations. > > How are the configurations selected? How reliable is such a > > result? Will > > it use more configurations, if I reduce the active space further? > > Thanks for assisstance, > > Ulrike > > > > > > > > > > > > > > > > > > E-mail to subscribers: CHEMISTRY^ccl.net > > or use:> > > E-mail to administrators: CHEMISTRY-REQUEST^ccl.net > > or use> Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > Search Messages: http://www.ccl.net/htdig > > (login: ccl, Password: search)> > > > ------=_Part_22326_8809484.1179326461736 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Ulrike,

Regrets..

John

On 5/16/07, Ulrike Salzner salzner*o*fen.bilkent.edu.tr < owner-chemistry{}ccl.net> wrote:

Sent to CCL by: Ulrike Salzner [salzner^^ fen.bilkent.edu.tr]
Thanks John,
but you overlooked that it is a dication.
Regards,
Ulrike

John McKelvey jmmckel---gmail.com schrieb:
> Thiophene has 6 pi electrons, and I would assume that the bithiophene
> you have has 12 pi electrons... This doesn't answer the CASMP2 issue,
> however.
>
> John McKelvey
>
> On 5/15/07, *Ulrike Salzner salzner++fen.bilkent.edu.tr*
> <owner-chemistry^ ccl.net <mailto:owner-chemistry%5Eccl.net>> wrote:
>
>
>     Sent to CCL by: Ulrike Salzner [salzner^-^ fen.bilkent.edu.tr
>     <http://fen.bilkent.edu.tr>]
>
>     Hello,
>     while trying to calculate the excitition energies of the bithiophene
>     dication with CASMP2 using Gaussian 03 I ran into the following
>     problem.
>     I am using all of the pi-electrons and pi-orbitals (10 electrons
>     and 10
>     orbitals). I got the ground and 5 excited states at the CASSCF level
>     without problems. Then I tried CASMP2 with the same active space.
>     First
>     there is a warning that there are more than 10000 configurations,
>     there
>     are actually about 63504. In the MP2 part all confuguratons are
>     skipped
>     and then it prints:
>     "Multireference MP2 with 0 configurations"
>     and the energy is same as without MP2. The same happens for ground and
>     first excited state. What is the problem? Is the active space too
>     large?
>     After reducing the active space to (8,8), MP2 runs using 21
>     configurations.
>     How are the configurations selected? How reliable is such a
>     result? Will
>     it use more configurations, if I reduce the active space further?
>     Thanks for assisstance,
>     Ulrike
>
>
>
>
>
>
>
>
>     E-mail to subscribers: CHEMISTRY^ccl.net
>     <mailto: CHEMISTRY%5Eccl.net> or use:>
>     E-mail to administrators: CHEMISTRY-REQUEST^ccl.net
>     <mailto: CHEMISTRY-REQUEST%5Eccl.net> or use>     Conferences:
>     http://server.ccl.net/chemistry/announcements/conferences/
>
>     Search Messages: http://www.ccl.net/htdig
>     <http://www.ccl.net/htdig>  (login: ccl, Password: search)>
>
>
>
>
>



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------=_Part_22326_8809484.1179326461736-- From owner-chemistry@ccl.net Wed May 16 11:17:00 2007 From: "Marco Neves marco.neves-*-icrm.cnr.it" To: CCL Subject: CCL: Toxicology calculations Message-Id: <-34283-070516095151-10708-aeTrdN+rTgqQuOSQkFX43w . server.ccl.net> X-Original-From: "Marco Neves" Date: Wed, 16 May 2007 09:51:48 -0400 Sent to CCL by: "Marco Neves" [marco.neves**icrm.cnr.it] Dear all, Concerning the "in-silico" estimation of toxic activities of chemical compounds, I wonder whether there are some free programs? In particular, I would be interested in carcinogenicity predicions, script filters to identify reactive chemical groups, or some other tools. Thanks in advance, Marco Neves From owner-chemistry@ccl.net Wed May 16 11:52:00 2007 From: "Makoto Yamashita makotoy|chembio.t.u-tokyo.ac.jp" To: CCL Subject: CCL:G: error message from gaussview on Windows Vista Message-Id: <-34284-070516001131-32463-KTXAtkF0z8L3tkHfOzIdJQ|server.ccl.net> X-Original-From: "Makoto Yamashita" Date: Wed, 16 May 2007 00:11:27 -0400 Sent to CCL by: "Makoto Yamashita" [makotoy]*[chembio.t.u-tokyo.ac.jp] Hello, Has anyone tried to use Gaussview on Windows Vista? After usual installation of it on my Vista PC, running the program made an error message as follows: "failed to establish a temp directory" (Gauusian 03W is installed in c:\G03W folder as usual and is working well) I would appreciate if anybody suggested to solve this problem. Thank you, Makoto Yamashita The University of Tokyo From owner-chemistry@ccl.net Wed May 16 12:27:01 2007 From: "Luis M Simon luissimonrubio-#-hotmail.com" To: CCL Subject: CCL:G: Gibbs energy with solvent effects Message-Id: <-34285-070516112452-2995-lgz7wN/Ir5jVnLIpSYDduw!^!server.ccl.net> X-Original-From: "Luis M Simon" Date: Wed, 16 May 2007 11:24:49 -0400 Sent to CCL by: "Luis M Simon" [luissimonrubio*hotmail.com] If I do not misunderstood Andreas Klamt point (sorry if I am completelly wrong), the problem is that in the numerical evaluation of the hessian computational chemistry programs calculates first derivatives and energies on "perturbed" geometries, and that the cavity generated by the solvation model is perturbed aswell (as the cavity is generated from the geometry). I have experienced some problems whith frequency calculations on fully converged structures (with a solven model) that shows small negative eigenvalues in the hessian, and it makes sense to me that these problems may arrise as a "numerical noise" in the hessian evaluation. But if thats true, the problem is not the solvent model, but the neccesity of using numerical methods for calculating second derivatives. What about codes (like G03) that implements analytical second derivatives in calculations with a cavity solvation model? Will then they be more reliable? Regards: Luis Simon Sent to CCL by: Andreas Klamt [klamt(!)cosmologic.de] Hi Albert, as I already posted a few times: The vibrational contributions to solvation (at room temperature) are already implicitly aken into account in almost all solvation methods. It does not make any sense to combine them with explicit frequency calculations in the solvent, especially since the latter raise the question whther fast vibrations can be treated by equilibrium solvation. If you are going for Gibbs energies at variable temperature probably my COSMO-RS method (COSMOtherm program) is the only way to go (not just the COSMO-RS keyword in Gaussian!). Best regards Andreas Albert Poater albertpo%%stark.udg.es schrieb: Sent to CCL by: "Albert Poater" [albertpo:-:stark.udg.es] Dear Gaussian users, I have one doubt. Which are the possible methods to calculate the Gibbs energy using geometries optimized in gas phase? The calculation of frequencies, + PCM, using these geometry is the most correct one? Or taking the value for the free energy included in the PCM calculation is also valid? And correcting the gas phase Gibbs energy by the free energy of the PCM calculation minus the energy also in PCM? Hoping your comments, Albert> From owner-chemistry@ccl.net Wed May 16 13:01:00 2007 From: "Alex A. Granovsky gran**classic.chem.msu.su" To: CCL Subject: CCL:G: CASMP2 (G03) Message-Id: <-34286-070516111507-26371-FWHsQgjQQQredKzFaQQKUQ|a|server.ccl.net> X-Original-From: "Alex A. Granovsky" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-2" Date: Wed, 16 May 2007 18:42:28 +0400 MIME-Version: 1.0 Sent to CCL by: "Alex A. Granovsky" [gran+/-classic.chem.msu.su] > With all respect to Gaussian capabilities the better (more efficient and > powerful) choices would be CASPT2 in Molcas (Molpro) or MRMBPT in Gamess. Note that PC GAMESS v. 7.0.2 and above has especially efficient implementation of MCQDPT2 theory. Best regards, Alex Granovsky ----- Original Message ----- > From: "makowskm a chemia.uj.edu.pl" To: "Granovsky, Alex, A. " Sent: Wednesday, May 16, 2007 3:47 PM Subject: CCL:G: CASMP2 (G03) > > Sent to CCL by: makowskm(-)chemia.uj.edu.pl > Sorry for not really answering your question, but the best advice I can > offer if you want to calculate dynamic correlation on top of CASSCF > (MCSCF) wavefunction is to use another software. > With all respect to Gaussian capabilities the better (more efficient and > powerful) choices would be CASPT2 in Molcas (Molpro) or MRMBPT in Gamess. > > With regards, > Marcin Makowski> > > > From owner-chemistry@ccl.net Wed May 16 13:37:01 2007 From: "Daria Khvostichenko dkhvosti=-=uiuc.edu" To: CCL Subject: CCL: error message from gaussview on Windows Vista Message-Id: <-34287-070516125049-32509-OBnt2Fw7uvPLE7KS5Zua5Q _ server.ccl.net> X-Original-From: "Daria Khvostichenko" Date: Wed, 16 May 2007 12:50:45 -0400 Sent to CCL by: "Daria Khvostichenko" [dkhvosti(a)uiuc.edu] Hello, Try "Run as administrator": right-click on the .exe or the shortcut, and this option will appear there. You can also change the program's properties to make it always run as administrator. Daria From owner-chemistry@ccl.net Wed May 16 14:12:01 2007 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas^chem.elte.hu" To: CCL Subject: CCL:G: Gaussian on SGI ALTIX Message-Id: <-34288-070516130509-8864-116502yWuftdgcGlQPaK1A##server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Wed, 16 May 2007 19:02:33 +0200 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas|a|chem.elte.hu] Hi, Other possibilities are: - The queue system sets an additional limitation Try running gaussian interactively - The starting script sets a limitation automatically Try running Gaussian directly (find the directory which contains the g03 directory of the executables (like /usr/local/gaussian/g03c2) in bash do (change the name of the directory and fill ): export g03root=/usr/local/gaussian/g03c2 . $g03root/g03/bsd/g03.profile $g03root/g03/g03 I do not know about limitations due to the usually used Intel compiler, however, this is also a possible cause. Best wishes, Ödön On Wed, 2007-05-16 at 08:29 -0400, Yousef Sharifi ysharifi++gmail.com wrote: > Sent to CCL by: "Yousef Sharifi" [ysharifi[*]gmail.com] > The admin said there is a limitation of 16 processors. > > -----Original Message----- > > From: owner-chemistry+/-ccl.net [mailto:owner-chemistry+/-ccl.net] > Sent: Wednesday, May 16, 2007 7:54 AM > To: Sharifi, Yousef > Subject: CCL:G: Gaussian on SGI ALTIX > > > Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas]-[chem.elte.hu] > Hi, > > On Altix machines it is possible to give a user no more then a certain > number of processors. Ask the system administrators if this applies. > > Good luck, > > Ödön > > On Wed, 2007-05-16 at 06:17 -0400, Yousef Sharifi ysharifi^gmail.com > wrote: > > Sent to CCL by: "Yousef Sharifi" [ysharifi{:}gmail.com] > > I am trying to run gaussian 03 on an SGI ALTIX machine(64 processors), but I can not set the number of processors more than 4. Here is the error: > > " > > %mem=2GB > > %nproc=8 > > Will use up to 8 processors via shared memory. > > Inconsistency in NProc: NTCur= 8 but real number of threads= 4 > > N= 10 NumPrc= 8 MaxCur= 8 NP= 8. > > " > > > > Any comments?> > > > > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Wed May 16 21:05:00 2007 From: "Sengen Sun sengensun,yahoo.com" To: CCL Subject: CCL: The ACS and C&En news biased too! Message-Id: <-34289-070516210142-21355-AneSJK6lo+Tu27W4mdsDmw(!)server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 16 May 2007 18:01:31 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun#yahoo.com] > > ****Comment from Michael Akeroyd: > According to Feyerabend the "conservatory component" > and the "revolutionary component" of the scientific > community exist all the time. It is only that the > revolutionary component becomes more visible in > times of crisis. In the past revolutionary > scientists (old and young, see Todd Whitcombe' > comments below) had to circulate papers privately or > publish books privately. Now, like Sengen, they can > present their work verbally at ISPC conferences, > and, like Sengen, they can circulate it on the > Internet. This is hardly "suppression" in the normal > denotation of the word. Of course there is an > example: "unjust use of authority", maybe Sengen > thinks this applies when the referees of prestigious > journals reject innovatory papers. > > Incidentally, I am plain MISTER Akeroyd, another > fact that some might consider lends weight to the > Feyerabendian thesis about the co-existence of the > revolutionary and conservatory components. > > ********************** > I appreciate Mr. Akeroyd's frank exchange of views. Indeed, it is a good thing that ISPC (International Society on Philosophy of Chemistry) gave me an opportunity to speak in their 2005 annual symposium. It is also a good thing for me to speak freely in the Internet. And there are many more other good things I am very thankful. - But good is good, and bad is bad. "Wrong" must not be covered by "right", and critique is not praise. - I do identify a specific issue of inappropriate practice of philosophy in theoretical chemistry in Foundations of Chemistry, the official journal of ISPC. But I must make it clear here that this specific issue does not mean that ISPC is a bad organization or FOCH is a bad journal. The issues must be evaluated case-by-case. _ In fact, this issue of inappropriate practice of theoretical chemistry is much worse in other scientific organizations and journals such as in the American Chemical Society and C&En News. They are intrinsically biased in favor of a high profile Nobel Laureate. - In the Western countries, any ordinary citizens can freely criticize their government heads. In contrast, a community of highly educated scientists, university professors, philosophers, journalists, and Editors absolutely forbid a public critique (by a weak and younger person) of their scientific leader, who uses his privilege to spread unlimitedly his scientific and philosophical mistakes in major journals and official media. This is not the fault of an individual. It is ridiculous with this most educated community in light of the modern human civilization! - Sengen ____________________________________________________________________________________Building a website is a piece of cake. Yahoo! Small Business gives you all the tools to get online. http://smallbusiness.yahoo.com/webhosting