From owner-chemistry@ccl.net Fri Oct 14 00:55:00 2011 From: "Laura Albrecht lauraalbrecht::dal.ca" To: CCL Subject: CCL:G: AIMall energy of water dimer gives huge error with CP/ BSSE correction Message-Id: <-45634-111014004506-12463-DOWqUG5CRXFnaL53ml8LOQ*server.ccl.net> X-Original-From: "Laura Albrecht" Date: Fri, 14 Oct 2011 00:45:04 -0400 Sent to CCL by: "Laura Albrecht" [lauraalbrecht[*]dal.ca] Hi Corey! It turns out that the .fchk file written by Gaussian does not include the MP2 density matrix when counterpoise option is requested. I'm trying to run with the old massage option to set the other fragment's nuclei to charge zero and no electrons (I would need to evaluate the wavefunction for each system individually as if I were doing the counterpoise-type correction manually - TAKs suggestion) but now formchk utility errors when I try to write the formatted checkpoint file (for the massage option, or also if I set the other fragment up as ghost atoms with A-Bq, which is essentially the same thing). Am right now trying to run with output=wfn in the route section. If it's the dimension causing this, what does that mean for the AIM calculations? (ie, can I fix this?) cheers, and thanks! Laura > "Cory Pye cpye[a]ap.smu.ca" wrote: > > Sent to CCL by: Cory Pye [cpye ~~ ap.smu.ca] > Hello Laura (from down the street), > sounds like it might be a problem with dimension. When a BSSE calculation is > done using the counterpoise correction, the wavefunction of the monomer is > expanded to include the basis functions of the other monomer. So the effective > basis set size is different. The way Gaussian does this is to add the basis functions of the other monomer at the same geometry, but setting the nuclear charge to zero. > -Cory > > > On Tue, 11 Oct 2011, Laura Albrecht lauraalbrecht/./dal.ca wrote: > > > > > Sent to CCL by: "Laura Albrecht" [lauraalbrecht..dal.ca] > > Hello CCL subscribers. > > > > > > I am attempting calculation of water dimers at MP2/aug-cc-pVTZ level theory corrected for BSSE with the Boys and Bernardi counterpoise approach (implemented with the counterpoise=2 option in G09 vs A.02). After a single point calculation the formatted checkpoint file is analyzed using the AIMall programs. I use AimQB to write the .wfn file. > > > > The resulting total energies as given by AIMall are ~318 kcal/mol greater than the G09 EUPM2 final energies. If I neglect the CP correction in G09 calculation, the AIM calculated total energies are only ~0.01 kcal/mol greater than the (more accurate) G09 energies. AIM energies are taken from the .sumviz file, no modifications. > > > > Optimizing the geometry to include CP correction does not solve the issue, and neither does improving the basis set. The virial ratio is 2.00173 for single point and 2.000978 for optimized (no CP) and 2.001699 (with CP) > > > > Is there a known issue with AIMall calculations on G09/Counterpoise output? Is it possible that G09 writes the (formatted)checkpoint file in a different way when it applies CP correction, and thus the aimQB program is misprinting the .wfn file? Finally, is it even necessary to use the BSSE corrected .fchk file for the AIM calculation since the final wavefunction should be essentially the same, since CP correction on a SP calculation just yields an energy correction factor and does not change the dimer electron density topology (?). > > > > Any hints or literature direction would be immensely appreciated. > > > > > > Sincerely, > > > > > > Laura Albrecht > > Dalhousie University, > > Halifax, NS, Canada> > > > > ************* ! Dr. Cory C. Pye > ***************** ! Associate Professor > *** ** ** ** ! Theoretical and Computational Chemistry > ** * **** ! Department of Chemistry, Saint Mary's University > ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 > ** * * ! cpye{:}crux.stmarys.ca http://apwww.stmarys.ca/~cpye > *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 > ***************** ! > ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans) > > From owner-chemistry@ccl.net Fri Oct 14 05:32:00 2011 From: "laxmikanth rao lkjoshiji ~ yahoo.com" To: CCL Subject: CCL:G: can GAUSS VIEW 4.1 Version use for visvalization of g09 outout files Message-Id: <-45635-111013023143-2159-qpCFFO4+pPwQSr7c/eeRQg() server.ccl.net> X-Original-From: laxmikanth rao Content-Type: multipart/alternative; boundary="-2133472341-739442768-1318487492=:94807" Date: Thu, 13 Oct 2011 12:01:32 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: laxmikanth rao [lkjoshiji~~yahoo.com] ---2133472341-739442768-1318487492=:94807 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Sumit Kumar=0A=0Ayes you can't open the go9 output file in gv4.1 versi= on. For this you have to change the chnage the output form format =0A=0A=0A= pl check the previous ccl messages, you will get the solution.=0A=0ADr Josh= i LK, IICT, Hyderabad=0A=0A=0A>________________________________=0A>From: "C= lose, David M. CLOSED]*[mail.etsu.edu" =0A>To: "Ra= o, J.laxmikanth " =0A>Sent: Wednesday, 12 Octo= ber 2011 5:36 PM=0A>Subject: CCL: can GAUSS VIEW 4.1 Version use for visval= ization of g09 outout files=0A>=0A>=0A>This was discussed some time ago on = the CCL.=A0 I seem to recall that the fault had to do with differences G03 = and G09 write output files.=A0 It seems that the solution was top first run= formchk.=A0 =0A>=A0=0A>From:owner-chemistry+closed=3D=3Detsu.edu+/-ccl.net [= mailto:owner-chemistry+closed=3D=3Detsu.edu+/-ccl.net] On Behalf Of sumit () = iiser,pune sumitkumar() iiserpune.ac.in=0A>Sent: Wednesday, October 12, 201= 1 6:56 AM=0A>To: Close, David M.=0A>Subject: CCL:G: can GAUSS VIEW 4.1 Vers= ion use for visvalization of g09 outout files=0A>=A0=0A>Dear Friends,=0A>= =A0=0A>I am getting one very different kind of problem.=0A>when i am using = gauss view 4.1 to open the output file of G03, it was opening but the same = gauss view 4.1 is not able to open G09 output files.=0A>Please help me to c= ame out from this problem=0A>=0A>------------------------------------------= -------------------------------------------------=0A>Sumit Kumar=0A>Researc= h Scholar=0A>(laser spectroscopy)=0A>Indian Institutes of Science Education= and Research,pune=0A>-----------------------------------------------------= ---------------------------------------=0A>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=0A>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A>=A0=0A>= =A0=0A>=0A> ---2133472341-739442768-1318487492=:94807 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Sumit Kumar
=
yes you can't open the go9 output file in gv4.1 version. For= this you have to change the chnage the output form format
<= br>
pl check the previous ccl messages, you will get the solution= .

Dr Joshi LK, IICT, Hyderabad
From: "Close, David M. CLOSED]*[mai= l.etsu.edu" <owner-chemistry+/-ccl.net>
To: "Rao, J.laxmikanth " <lkjoshiji+/-yahoo.com>
Sent:= Wednesday, 12 October 2011 5:36 PM
Subject: CCL: can GAUSS VIEW 4.1 Version use for vi= svalization of g09 outout files

This was discussed some time ago on the CCL.  I seem to = recall that the fault had to do with differences G03 and G09 write output f= iles.  It seems that the solution was top first run formchk. 
 
From: owner-chemistry+= closed=3D=3Detsu.edu+/-ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu+/-c= cl.net] On Behalf Of sumit () iiser,pune sumitkumar() iiserpune.ac.in
Sent: Wednesday, October 12, 2011 6:56 AM
= To: Close, David M.
Subject: CCL:G: can GAUSS VIEW 4.1 Versio= n use for visvalization of g09 outout files
 
Dear Friends,
&= nbsp;
I am getting on= e very different kind of problem.
when i am using gauss view 4.1 to open the output file = of G03, it was opening but the same gauss view 4.1 is not abl= e to open G09 output files.
Please help me to came out fr= om this problem
--------------------------------------------------= -----------------------------------------
Sumit Kumar
Research Scholar=
(laser spectroscopy)
<= b>Indian Institutes of Science Education and Research,pune
= ---------------------------------------------------------------------------= -----------------
       &n= bsp;        
   &= nbsp;         
 
 


---2133472341-739442768-1318487492=:94807-- From owner-chemistry@ccl.net Fri Oct 14 06:07:00 2011 From: "Fedor Goumans fedor.goumans|gmail.com" To: CCL Subject: CCL:G: Gaussian: enforce symmetry Message-Id: <-45636-111013175301-28777-yu44WBfbxtIDGY7A/XA3wA_+_server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary=90e6ba6e902602da3404af3528bf Date: Thu, 13 Oct 2011 23:52:26 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [fedor.goumans ~~ gmail.com] --90e6ba6e902602da3404af3528bf Content-Type: text/plain; charset=ISO-8859-1 Dear Herbert, Even though you would think a proper z-matrix description would do it, I think you should also specify opt=z-matrix to prevent optimisation within Gaussian's standard coordinates - redundant internals which can break this symmetry. Also, you could enforce G03 to keep the input symmetry during optimisation by setting IOp(2/16=2): http://www.ehu.es/sgi/ARCHIVOS/g03/g_tech/overlay_2.htm#2_16 HTH, Fedor On 13 October 2011 18:54, Herbert Fruchtl herbert.fruchtl() st-andrews.ac.uk wrote: > > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[a]st-andrews.**ac.uk > ] > How do I prevent a Gaussian DFT calculation from changing symmetry during a > geometry optimisation? > > I have a largish molecule that's not flat in the gas phase, but I would > like to optimise it like this anyway, which would presumably give me a > higher-order saddle point. I start completely flat (all z-coordinates 0). > The output reports Cs symmetry. But after the first geometry step, I get: > > Omega: Change in point group or standard orientation. > > ...and from then on it's C1. > > The grid I'm using is ultrafine. I also tried to enforce planarity using > ModDredundant (basically freezing all dihedrals at 0 or 180 degrees), but > then the iterative enforcement of ModRedundant doesn't converge (which tends > to happen if there are too many constraints). > > Is there a way to prevent this behaviour? > > Thanks in advance, > > Herbert > -- > Herbert Fruchtl > Senior Scientific Computing Officer > School of Chemistry, School of Mathematics and Statistics > University of St Andrews > -- > The University of St Andrews is a charity registered in Scotland: > No SC013532> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --90e6ba6e902602da3404af3528bf Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Herbert,
Even though you would think a proper z-matrix = description would do it, I think you should also specify opt=3Dz-matrix to = prevent optimisation within Gaussian's standard coordinates - redundant= internals which can break this symmetry.
Also, you could enforce G03 to keep the input symmetry during optimisa= tion by setting IOp(2/16=3D2):
http://www.ehu.es/sgi/ARCHIVOS/g03/g_tech= /overlay_2.htm#2_16
HTH,
Fedor

On 13 October 2011 = 18:54, Herbert Fruchtl herbert.fruchtl() st-andrews.ac.uk <owner-chemistry^ccl.net> wrote:

Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[a]st-andrews.ac.uk]
How do I prevent a Gaussian DFT calculation from changing symmetry during a= geometry optimisation?

I have a largish molecule that's not flat in the gas phase, but I would= like to optimise it like this anyway, which would presumably give me a hig= her-order saddle point. I start completely flat (all z-coordinates 0). The = output reports Cs symmetry. But after the first geometry step, I get:

Omega: Change in point group or standard orientation.

...and from then on it's C1.

The grid I'm using is ultrafine. I also tried to enforce planarity usin= g ModDredundant (basically freezing all dihedrals at 0 or 180 degrees), but= then the iterative enforcement of ModRedundant doesn't converge (which= tends to happen if there are too many constraints).

Is there a way to prevent this behaviour?

Thanks in advance,

=A0Herbert
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532



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--90e6ba6e902602da3404af3528bf-- From owner-chemistry@ccl.net Fri Oct 14 08:08:01 2011 From: "Dr Ponnadurai Ramasami ramchemi^^intnet.mu" To: CCL Subject: CCL: Call for paper- 7th CCA Message-Id: <-45637-111014051128-9298-mU96Uo3v6dzg7oBImRNlTw###server.ccl.net> X-Original-From: "Dr Ponnadurai Ramasami" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_003E_01CC8A72.BFCEAEC0" Date: Fri, 14 Oct 2011 13:11:12 +0400 MIME-Version: 1.0 Sent to CCL by: "Dr Ponnadurai Ramasami" [ramchemi(~)intnet.mu] This is a multi-part message in MIME format. ------=_NextPart_000_003E_01CC8A72.BFCEAEC0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit The 7th Workshop on Computational Chemistry and its Applications (7th CCA) will held as part of International Conference on Computational Science (ICCS 2012). Website: http://www.uom.ac.mu/Faculties/FOS/Chemistry/cca/ ICCS 2012 will be from 4th to 6th June 2012 in Omaha, Nebraska, USA. Website: http://www.iccs-meeting.org/ Dr Paul Blowers will deliver the keynote address entitled "Environmental Foresight though Computational Chemistry Approaches". Dr Paul Blowers is from the Institute of the Environment, The University of Arizona Tucson, Arizona 85721, USA. Website: http://www.environment.arizona.edu/paul-blowers TOPICS Topics will include aspects of computational chemistry such as (but are not limited to): (i) Methods: Force fields, semiempirical, ab initio, density functional theory (ii) Applications: Kinetics, reaction mechanisms, catalysis, molecular properties, conformational analysis, thermodynamics, molecular dynamics (iii) Research involving computational chemistry (iv) Computational chemistry in chemical education (v) Interdisciplinary computational research involving chemistry is specially invited INSTRUCTIONS Authors are invited to submit their papers, written in English, up to 10 pages, presenting the results of original research or innovative practical applications relevant to the workshop topics. Papers should be prepared according to the rules of Procedia Computer Science. Formatting information see for text/latex and for MSword. Papers should be submitted in pdf or word file format. Paper submissions should be done electronically, using submission system on page: http://www.iccs-meeting.org/iccs2012/papers/upload.php Be sure to select the correct workshop, i.e 7th Workshop on Computational Chemistry and Its Applications. At least one author of an accepted paper must register and present the paper at the workshop. DEADLINES Full paper submission: 9th January , 2012 http://www.iccs-meeting.org/iccs2012/papers/upload.php Notification of acceptance: 9th February, 2012 Camera-ready papers: 1st March, 2012 For more information, feel free to contact Dr Ponnadurai Ramasami 7th CCA Workshop Organiser http://www.uom.ac.mu/sites/ccuom/ (Under construction) ------=_NextPart_000_003E_01CC8A72.BFCEAEC0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

The 7th Workshop on Computational Chemistry and its Applications = (7th CCA) will held as part of International Conference on Computational = Science (ICCS 2012).

Website: http://www.uom.ac.mu/Faculties/FOS/Chemistry/c= ca/

 

ICCS 2012 will be from 4th to 6th June 2012 in Omaha, Nebraska, USA.

Website: http://www.iccs-meeting.org/=

 

Dr Paul Blowers will deliver = the keynote address entitled "Environmental Foresight though = Computational Chemistry Approaches”.

Dr = Paul Blowers is from the Institute of the Environment, The University of = Arizona Tucson, Arizona 85721, USA.

Website: http://www.environment.arizona.edu/paul-blower= s

 

TOPICS

Topics will include aspects of computational chemistry such as (but are not = limited to):
(i) Methods: Force fields, semiempirical, ab initio, density = functional theory
(ii) Applications: Kinetics, reaction mechanisms, catalysis, molecular properties, conformational analysis, thermodynamics, molecular = dynamics
(iii) Research involving computational chemistry
(iv) Computational chemistry in chemical education
(v) Interdisciplinary computational research involving chemistry is = specially invited

 

INSTRUCTIONS

Authors are invited to submit their papers, written in English, up to 10 pages, presenting the results of original research or innovative practical applications relevant to the workshop topics.

Papers should be prepared according to the rules of Procedia Computer = Science.

Formatting information see for text/latex and for MSword.

Papers should be submitted in pdf or word file format.

Paper submissions should be done electronically, using submission system on = page:

http://www.iccs-meeting.org/iccs2012/papers/upload.php

Be sure to select the correct workshop, i.e 7th Workshop on Computational = Chemistry and Its Applications.

At least one author of an accepted paper must register and present the = paper at the workshop.

 

DEADLINES

Full paper submission:  9th January , 2012

http://www.iccs-meeting.org/iccs2012/papers/up= load.php

Notification of acceptance: 9th February, 2012

Camera-ready papers: 1st March, 2012

 

For more information, feel free to contact

Dr Ponnadurai Ramasami

7th CCA Workshop Organiser

http://www.uom.ac.mu/sites/ccuom/ (Under construction)

 

 

------=_NextPart_000_003E_01CC8A72.BFCEAEC0-- From owner-chemistry@ccl.net Fri Oct 14 08:43:00 2011 From: "ZOHREH TAHERI VENUS_Z354 . YAHOO.COM" To: CCL Subject: CCL:G: ERROR 502 IN GO03 Message-Id: <-45638-111010180916-25909-1OJ8AHXBIOjY3PD3wpkX6Q . server.ccl.net> X-Original-From: "ZOHREH TAHERI" Date: Mon, 10 Oct 2011 18:09:14 -0400 Sent to CCL by: "ZOHREH TAHERI" [VENUS_Z354 . YAHOO.COM] Dear CCL subscribers, I have to calculate "the energy" with gaussian 03 of domoic acid in water as solvent with PCM model: please which commandes are used in the end of the input file to heve a normal termination of file. I found the error 502 at the end of my out file as follow.Please help me ----- One-electron integrals computed using PRISM. NBasis= 349 RedAO= T NBF= 349 NBsUse= 349 1.00D-06 NBFU= 349 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PCMQM-DMIVC allocation failure: iend,mxcore= 11112228 5649905 Error termination via Lnk1e in C:\G03W\l502.exe at Sat Oct 01 21:05:04 2011. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 3 2 6 Int= 0 D2E= 0 Chk= 35 Scr= 1 From owner-chemistry@ccl.net Fri Oct 14 12:04:00 2011 From: "Arne Dieckmann adieckma-,-googlemail.com" To: CCL Subject: CCL:G: ERROR 502 IN GO03 Message-Id: <-45639-111014113433-11763-vWVCzRXQCkhxewZ/S3X8KA++server.ccl.net> X-Original-From: Arne Dieckmann Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Fri, 14 Oct 2011 08:34:19 -0700 Mime-Version: 1.0 (1.0) Sent to CCL by: Arne Dieckmann [adieckma~!~googlemail.com] Your input file would come in handy. Could you please send it? Arne On Oct 10, 2011, at 3:09 PM, "ZOHREH TAHERI VENUS_Z354 . YAHOO.COM" wrote: > > Sent to CCL by: "ZOHREH TAHERI" [VENUS_Z354 . YAHOO.COM] > > Dear CCL subscribers, > I have to calculate "the energy" with gaussian 03 of domoic acid in water > as solvent with PCM model: please which commandes are used in the end of > the > input file to heve a normal termination of file. > I found the error 502 at the end of my out file as follow.Please help me > > ----- > One-electron integrals computed using PRISM. > NBasis= 349 RedAO= T NBF= 349 > NBsUse= 349 1.00D-06 NBFU= 349 > Harris functional with IExCor= 402 diagonalized for initial guess. > ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 > AccDes= 1.00D-06 > HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 > ScaDFX= 1.000000 1.000000 1.000000 1.000000 > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > PCMQM-DMIVC allocation failure: iend,mxcore= 11112228 5649905 > Error termination via Lnk1e in C:\G03W\l502.exe at Sat Oct 01 21:05:04 > 2011. > Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. > File lengths (MBytes): RWF= 3 > 2 6 Int= 0 D2E= 0 Chk= 35 Scr= 1> > From owner-chemistry@ccl.net Fri Oct 14 16:38:00 2011 From: "Close, David M. CLOSED|,|mail.etsu.edu" To: CCL Subject: CCL:G: ERROR 502 IN GO03 Message-Id: <-45640-111014163614-30941-iISZevllvk+yX9Trnayj4w++server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 14 Oct 2011 20:36:05 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED[-]mail.etsu.edu] Zohreh: It looks like you are out of available disk space to write temporary files. That's generally what Mxcore indicates. I do not know that domoic acid is, so I have no idea what space is required. If you could sent the input file, I'm sure that someone on the CCL list will know just what this problem Is. It might also help to know what machine you are working on. Regards, Dave Close. Sent to CCL by: Arne Dieckmann [adieckma~!~googlemail.com] Your input file would come in handy. Could you please send it? Arne On Oct 10, 2011, at 3:09 PM, "ZOHREH TAHERI VENUS_Z354 . YAHOO.COM" wrote: > > Sent to CCL by: "ZOHREH TAHERI" [VENUS_Z354 . YAHOO.COM] > > Dear CCL subscribers, > I have to calculate "the energy" with gaussian 03 of domoic acid in water > as solvent with PCM model: please which commandes are used in the end of > the > input file to heve a normal termination of file. > I found the error 502 at the end of my out file as follow.Please help me > > ----- > One-electron integrals computed using PRISM. > NBasis= 349 RedAO= T NBF= 349 > NBsUse= 349 1.00D-06 NBFU= 349 > Harris functional with IExCor= 402 diagonalized for initial guess. > ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 > AccDes= 1.00D-06 > HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 > ScaDFX= 1.000000 1.000000 1.000000 1.000000 > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > PCMQM-DMIVC allocation failure: iend,mxcore= 11112228 5649905 > Error termination via Lnk1e in C:\G03W\l502.exe at Sat Oct 01 21:05:04 > 2011. > Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. > File lengths (MBytes): RWF= 3 > 2 6 Int= 0 D2E= 0 Chk= 35 Scr= 1http://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 Oct 14 17:28:01 2011 From: "Brian.James.Duke{:}gmail.com" To: CCL Subject: CCL: Science code manifesto Message-Id: <-45641-111014172515-9069-BtDTh5VEM6DS1zO811ALQw::server.ccl.net> X-Original-From: Brian.James.Duke],[gmail.com Content-Type: multipart/alternative; boundary=bcaec520f4d967bdbd04af48cd96 Date: Fri, 14 Oct 2011 21:18:45 +0000 MIME-Version: 1.0 Sent to CCL by: Brian.James.Duke(0)gmail.com --bcaec520f4d967bdbd04af48cd96 Content-Type: text/plain; charset=ISO-8859-1; format=flowed; delsp=yes I just encountered the Science Code Manifesto, which essentially states that all computer code used for scientific analysis and modeling should be available for review. It appears to have started with the Climate Code Foundation. I encourage you to visit the web site and consider endorsing the Manifesto. http://sciencecodemanifesto.org/ Note that this is not specifying open source code, so GAMESS(US), GAMESS(UK), DALTON etc., as well as open source codes such as PSI3 amd MPQC satisfies the points of the manifesto. Of course some other quantum chemistry codes do not. I think we should be putting pressure on the authors of such codes to meet the criteria in this manifesto. Brian. --bcaec520f4d967bdbd04af48cd96 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I just encountered the Science Code Manifesto, which essentially states
that all computer code used for scientific analysis and modeling shouldbe available for review. It appears to have started with the ClimateCode Foundation. I encourage you to visit the web site and considerendorsing the Manifesto.

http://sciencecodemanifesto.org/

Note that this is not specifying open source code, so GAMESS(US),GAMESS(UK), DALTON etc., as well as open source codes such as PSI3 amd<= br />MPQC satisfies the points of the manifesto. Of course some other quant= um
chemistry codes do not. I think we should be putting pressure on th= e
authors of such codes to meet the criteria in this manifesto.
<= br />Brian. --bcaec520f4d967bdbd04af48cd96-- From owner-chemistry@ccl.net Fri Oct 14 21:18:00 2011 From: "George Fitzgerald George.Fitzgerald^^accelrys.com" To: CCL Subject: CCL: Reminder: Spring 2012 ACS - Molecular Modeling and Sustainabilibyt Message-Id: <-45642-111014171944-5960-ipVMGbFX4vMpM1EbNDTfWQ]*[server.ccl.net> X-Original-From: George Fitzgerald Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_55AC410F3302E740AC9EC50011F73E8F02AB3EDE50EXCH1COLOacce_" Date: Fri, 14 Oct 2011 14:19:26 -0700 MIME-Version: 1.0 Sent to CCL by: George Fitzgerald [George.Fitzgerald]-[accelrys.com] --_000_55AC410F3302E740AC9EC50011F73E8F02AB3EDE50EXCH1COLOacce_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear CCLers: Just a reminder that Abstract submission for the symposium Applications of = computational methods to environmentally sustainable solutions closes on No= v 1. If you are interested in this topic, please submit your abstracts on l= ine at the ACS site http://abstracts.acs.org/chem/243nm/meetingview.php?pag= e=3Dsession&par_id=3D347 As a reminder, the symposium will bring together experts from industry and = academia to cover all aspects of this field. Abstracts are requested in are= as such as * Photovoltaic materials * Batteries * Fuel cells * Biomass conversion * H2 generation and storage * CO2 capture and sequestration But any abstract relevant to this field will be considered. See you in San Diego, George Fitzgerald --_000_55AC410F3302E740AC9EC50011F73E8F02AB3EDE50EXCH1COLOacce_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear CCLers:

 

Just a reminder that Abstract submission for the symposium Applica= tions of computational methods to environmentally sustainable solutions= closes on Nov 1. If you are interested in this topic, please submit your a= bstracts on line at the ACS site http://abstracts.acs.org/chem/243nm/meetin= gview.php?page=3Dsession&par_id=3D347

 

As a reminder, the symposium wi= ll bring together experts from industry and academia to cover all aspects o= f this field. Abstracts are requested in areas such as

  • Photovoltaic materials
    • =
  • Batteries
  • Fuel cells
  • Biomass conversion<= o:p>
  • H2 generation and storage
  • CO­= ;2 capture and sequestration

But any abstract relevant to this field= will be considered.

 

See you in San Diego,<= o:p>

 

George Fitzgerald

 

= --_000_55AC410F3302E740AC9EC50011F73E8F02AB3EDE50EXCH1COLOacce_--