From owner-chemistry@ccl.net Thu Jan 25 04:01:01 2007 From: "taye beyene demisse sene3095~~yahoo.com" To: CCL Subject: CCL:G: What to change in gaussian03 to calculate thermochemistry? Message-Id: <-33433-070125035543-13675-7gF1RwK0KjnGfBLGYDePHQ#%#server.ccl.net> X-Original-From: "taye beyene demisse" Date: Thu, 25 Jan 2007 03:55:39 -0500 Sent to CCL by: "taye beyene demisse" [sene3095 ~ yahoo.com] Sent to CCL by: "Taye Beyene Demisse" [sene3095[a]yahoo.com] Dear CCL subscribers, I am doing a research on conducting polymers(Theoretical and experimnetal investigation. While I am calculating the theormodynamic properties by Gaussian03 package it is reporting error. you may have used the program ,so please look at my result at the folowing link, and suggest me some correcting methods.(Copy and paste the link to view the result) http://www.ccl.net/cgi-bin/ccl/day-index.cgi?2007+01+20 Thank you, Taye Beyene(AAU) From owner-chemistry@ccl.net Thu Jan 25 08:06:01 2007 From: "John McKelvey jmmckel ~~ gmail.com" To: CCL Subject: CCL: NWCHEM Geometry Optimizer Message-Id: <-33434-070125074427-20863-oGuO15V1E9bplrR8YGqk2Q**server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_21290_27630514.1169727301322" Date: Thu, 25 Jan 2007 07:15:01 -0500 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel{=}gmail.com] ------=_Part_21290_27630514.1169727301322 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello! Does anyone know if the NWCHEM geometry optimizer can be readily invoked > from outside NWCHEM? Thanks! John McKelvey ------=_Part_21290_27630514.1169727301322 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello!

Does anyone know if the NWCHEM geometry optimizer can be readily invoked from outside NWCHEM?

Thanks!

John McKelvey ------=_Part_21290_27630514.1169727301322-- From owner-chemistry@ccl.net Thu Jan 25 08:41:01 2007 From: "Kaliappan Muthukumar muthukumar2k3(~)gmail.com" To: CCL Subject: CCL:G: Problem with G03 Message-Id: <-33435-070124201346-10848-iBf92X4AFubLX7Dx+3n0BQ-.-server.ccl.net> X-Original-From: "Kaliappan Muthukumar" Content-Type: multipart/alternative; boundary="----=_Part_123380_7381573.1169684362126" Date: Thu, 25 Jan 2007 00:19:22 +0000 MIME-Version: 1.0 Sent to CCL by: "Kaliappan Muthukumar" [muthukumar2k3^gmail.com] ------=_Part_123380_7381573.1169684362126 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi All, i end up with error as below, when i perform calculations with G03. Could anyone help me to sort out this. Thanks in Advance, Muthukumar ------------------------------------------------------------------------------------------------------------------------------- The electronic state of the initial guess is 1-A. 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. Insufficient memory for PRISM at phase 3 IEnd= 8084910 LenI= 5250092. Error termination via Lnk1e in g:\g03\l502.exe at Thu Jan 25 00:16:46 2007. Job cpu time: 0 days 0 hours 5 minutes 37.0 seconds. File lengths (MBytes): RWF= 205 Int= 0 D2E= 0 Chk= 1 Scr= 1 ------------------------------------------------------------------------------------------------------------------------------ -- ---------------------------------------------------------- "Look at the sky. We are not alone. The whole universe is friendly to us and conspires only to give the best to those who dream and work" - A.P.J. Abdul Kalam With My Best Wishes, Kaliappan Muthukumar, ------------------------------------------------------------ ------=_Part_123380_7381573.1169684362126 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
 
Hi All,
 
i end up with error as below, when i perform calculations with G03. Could anyone help me to sort out this.
Thanks in Advance,
Muthukumar
 
-------------------------------------------------------------------------------------------------------------------------------
The electronic state of the initial guess is 1-A.
 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.
 Insufficient memory for PRISM at phase  3 IEnd=     8084910 LenI=     5250092.
 Error termination via Lnk1e in g:\g03\l502.exe at Thu Jan 25 00:16:46 2007.
 Job cpu time:  0 days  0 hours  5 minutes 37.0 seconds.
 File lengths (MBytes):  RWF=    205 Int=      0 D2E=      0 Chk=      1 Scr=      1
------------------------------------------------------------------------------------------------------------------------------


--
----------------------------------------------------------
"Look at the sky. We are not alone. The whole universe is friendly to us and conspires only to give the best to those who dream and work"  - A.P.J. Abdul Kalam

With My Best Wishes,
Kaliappan Muthukumar,
------------------------------------------------------------
------=_Part_123380_7381573.1169684362126-- From owner-chemistry@ccl.net Thu Jan 25 09:34:01 2007 From: "Steve Williams willsd.===.appstate.edu" To: CCL Subject: CCL:G: What to change in gaussian03 to calculate thermochemistry? Message-Id: <-33436-070125083520-4158-8iWIn9GjK2VVoOwz1gmQxQ===server.ccl.net> X-Original-From: Steve Williams Content-transfer-encoding: 7bit Content-type: text/plain; format=flowed; charset=ISO-8859-1 Date: Thu, 25 Jan 2007 08:21:22 -0500 MIME-version: 1.0 Sent to CCL by: Steve Williams [willsd . appstate.edu] I looked at the output file you posted; I suspect there may be a bug in the G03 version you are using. There is nothing wrong with your input; your optimization converged and the subsequent frequency calculation properly read the converged wavefunction from the checkpoint file written in the last step of the optimization. BUT the frequency calculation could not converge the scf equations using this already converged wavefunction as the guess! This cannot be proper behavior. I am not sure about other scf convergers with semi-empirical methods, but you might try this... Copy the route line from the failed freq calculation, keep the same checkpoint file from the optimization, and add scf=qc to the new route line. Your new input file will not need the geometry (it will be read > from the checkpoint), but you will need the 1 2 to set the charge and multiplicity of your radical cation. Steve Williams taye beyene demisse sene3095~~yahoo.com wrote: > Sent to CCL by: "taye beyene demisse" [sene3095 ~ yahoo.com] > Sent to CCL by: "Taye Beyene Demisse" [sene3095[a]yahoo.com] > Dear CCL subscribers, I am doing a research on conducting > polymers(Theoretical and experimnetal investigation. While I am calculating the > theormodynamic properties by Gaussian03 package it is reporting error. you > may have used the program ,so please look at my result at the folowing > link, and suggest me some correcting methods.(Copy and paste the link > to view the result) > > http://www.ccl.net/cgi-bin/ccl/day-index.cgi?2007+01+20 > > Thank you, > Taye Beyene(AAU)> > > > From owner-chemistry@ccl.net Thu Jan 25 11:20:00 2007 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas^_^chem.elte.hu" To: CCL Subject: CCL:G: What to change in gaussian03 to calculate thermochemistry? Message-Id: <-33437-070125111011-5684-E+3cQ6fhyu5EtGHTo3uCfg===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: Thu, 25 Jan 2007 17:09:22 +0100 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas^chem.elte.hu] Hi Taye (and also Steve), Since the AM1 and UAM1 keywords activate the old code in l402 for wavefunction and gradient calculation SCF keywords won't help. One useful trick is using "UHF Int=AM1" insted of UAM1 which will use the regular SCF code (l502) for the semiempirical calculation. This should help on its own and also, SCF=QC should work is necessary. Best wishes, Odon On Thu, 2007-01-25 at 03:55 -0500, taye beyene demisse sene3095~~yahoo.com wrote: > Sent to CCL by: "taye beyene demisse" [sene3095 ~ yahoo.com] > Sent to CCL by: "Taye Beyene Demisse" [sene3095[a]yahoo.com] > Dear CCL subscribers, I am doing a research on conducting > polymers(Theoretical and experimnetal investigation. While I am calculating the > theormodynamic properties by Gaussian03 package it is reporting error. you > may have used the program ,so please look at my result at the folowing > link, and suggest me some correcting methods.(Copy and paste the link > to view the result) > > http://www.ccl.net/cgi-bin/ccl/day-index.cgi?2007+01+20 > > Thank you, > Taye Beyene(AAU)> > > -- 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 Thu Jan 25 13:53:00 2007 From: "soumya s soumya_samineni[-]rediff.com" To: CCL Subject: CCL:G: g98-scripts and utilities Message-Id: <-33438-070125095641-17771-HZO5xNaBDjIBZrc0g5DYGw[]server.ccl.net> X-Original-From: "soumya s" Date: Thu, 25 Jan 2007 09:56:38 -0500 Sent to CCL by: "soumya s" [soumya_samineni]^[rediff.com] Dear all, where can i find f77 programs or normal scripts for pulling out various informations from the G98 out file eg, get the final coordinates, get the final energy, last few orbital energies .. etc., with best wishes, soumya From owner-chemistry@ccl.net Thu Jan 25 15:26:01 2007 From: "Jana Precechtelova janap]-[ncbr.chemi.muni.cz" To: CCL Subject: CCL: the performance of HF, MP2, CCSD(T) Message-Id: <-33439-070125062323-15055-leDWIcBBsCxz1Ipre6cvIQ-#-server.ccl.net> X-Original-From: Jana Precechtelova Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Thu, 25 Jan 2007 11:19:01 +0100 (MET) MIME-Version: 1.0 Sent to CCL by: Jana Precechtelova [janap+*+ncbr.chemi.muni.cz] Hi everybody, could anybody give me a hint where I could find a comparison of HF, MP2, and CCSD(T) performance (as recent as possible) expressed, e.g. in terms of a number of CH2 fragments (or number of basis functions etc. ...) that can be handeled by the methods. Thanks, Jana ============================================================= Jana Precechtelova ------------------------------------------------------------- NMR Laboratory National Centre for Biomolecular Research (NCBR) Faculty of Science, Masaryk University Kamenice 3, 625 00 Brno, Czech Republic ============================================================= email: janap..ncbr.chemi.muni.cz ============================================================= From owner-chemistry@ccl.net Thu Jan 25 18:36:01 2007 From: "Serge Gorelsky gorelsky---gmail.com" To: CCL Subject: CCL:G: g98-scripts and utilities Message-Id: <-33440-070125172445-5084-kyNl3LZGg8jkCkKIbTDTHw]_[server.ccl.net> X-Original-From: "Serge Gorelsky" Content-Type: multipart/alternative; boundary="----=_Part_27797_16395845.1169760044495" Date: Thu, 25 Jan 2007 16:20:44 -0500 MIME-Version: 1.0 Sent to CCL by: "Serge Gorelsky" [gorelsky=gmail.com] ------=_Part_27797_16395845.1169760044495 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Check out RedS at http://www.sg-chem.net/reds/ It can do all the tasks that you described and more. Regards, S. Gorelsky On 1/25/07, soumya s soumya_samineni[-]rediff.com wrote: > > > Sent to CCL by: "soumya s" [soumya_samineni]^[rediff.com] > Dear all, > where can i find f77 programs or normal scripts for pulling out various > informations from the G98 out file eg, get the final coordinates, get the > final energy, last few orbital energies .. etc., > > with best wishes, > soumya> > > > -- Best regards, ----------------------- Serge Gorelsky ----------------------- ------=_Part_27797_16395845.1169760044495 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Check out RedS at http://www.sg-chem.net/reds/
It can do all the tasks that you described and more.
 
Regards, S. Gorelsky
 
On 1/25/07, soumya s soumya_samineni[-]rediff.com <owner-chemistry[a]ccl.net> wrote:

Sent to CCL by: "soumya  s" [soumya_samineni]^[rediff.com]
Dear all,
where can i find f77 programs or normal scripts for pulling out various informations from the G98 out file eg, get the final coordinates, get the final energy, last few orbital energies .. etc.,

with best wishes,
soumya



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--
Best regards,
-----------------------
  Serge Gorelsky
----------------------- ------=_Part_27797_16395845.1169760044495-- From owner-chemistry@ccl.net Thu Jan 25 21:32:00 2007 From: "Ben Vastine vastinator*gmail.com" To: CCL Subject: CCL:G: using Gaussian to write wavefunction file. Message-Id: <-33441-070125183644-11244-a2w7CLyZGNSYvIJ4aplLeg . server.ccl.net> X-Original-From: "Ben Vastine" Content-Type: multipart/alternative; boundary="----=_Part_9359_5716987.1169764672780" Date: Thu, 25 Jan 2007 16:37:52 -0600 MIME-Version: 1.0 Sent to CCL by: "Ben Vastine" [vastinator..gmail.com] ------=_Part_9359_5716987.1169764672780 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Users: I noticed that Gaussian lists the basis set coefficients in the form that one may see on the EMSL basis set library, for example, but when Gaussian writes a wavefunction file, the coefficients printed in the wavefunction file does not equal those listed in the fchk file. For example, for the B3LYP/STO-3G single point calculation of dihydrogen, the coefficients are found as such in the fchk file: 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 But the wfn file writes them as such: 0.15199328D+00 0.14700128D+00 0.45813880D-01 0.15199328D+00 0.14700128D+00 0.45813880D-01 Does anyone know how Gaussian transforms these coefficients for writing the wfn file? Thanks Ben Vastine ------=_Part_9359_5716987.1169764672780 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Users:

I noticed that Gaussian lists the basis set coefficients in the form that one may see on the EMSL basis set library, for example, but when Gaussian writes a wavefunction file, the coefficients printed in the wavefunction file does not equal those listed in the fchk file.  For example, for the B3LYP/STO-3G single point calculation of dihydrogen, the coefficients are found as such in the fchk file:

 1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01  5.35328142E-01
  4.44634542E-01

But the wfn file writes them as such:

  0.15199328D+00  0.14700128D+00  0.45813880D-01  0.15199328D+00   0.14700128D+00
  0.45813880D-01



Does anyone know how Gaussian transforms these coefficients for writing the wfn file?

Thanks

Ben Vastine
------=_Part_9359_5716987.1169764672780-- From owner-chemistry@ccl.net Thu Jan 25 22:27:00 2007 From: "Richard A Huhn huhnra*_*mit.edu" To: CCL Subject: CCL:G: G03 "Tuple checksum error" Message-Id: <-33442-070125222520-8134-qcQqvXOXLkucMGqhMnWLkw__server.ccl.net> X-Original-From: "Richard A Huhn" Date: Thu, 25 Jan 2007 22:25:17 -0500 Sent to CCL by: "Richard A Huhn" [huhnra:mit.edu] All of my frequency calculation jobs have started crashing with the message "Tuple checksum error." I am running G03 D.01 / Linda. What does this message mean? Thank you for your help! Rich Huhn