From owner-chemistry@ccl.net Thu Aug 4 07:17:13 2005 From: "CCL" To: CCL Subject: CCL: transition state Message-Id: <-28945-050804071604-15794-ETc9kVj+VqHwexQEb/3djg{:}server.ccl.net> X-Original-From: "ÑîÕñÄÈ" Content-Type: text/plain Sent to CCL by: "ÑîÕñÄÈ" I have another four questions to trouble you this time. First, I calculate intramolecular proton transfer reaction. In the ground state, enol, keto form and TS are all planar, in the excited state, enol and keto form are both planar, I keep the TS in the excited state planar and optimize it using qst2 method, then I calculate it¡¯s frequence, but it has three frequencies(-1812.3649,-118.8847,-56.4793). so I think the TS is nonplanar in the excited state. Do you think it reasonable that reactant and product are planar, but the TS is nonplanar? Second, when I calculate the frequency of a molecular in the excited in cis/6-31+G** level, the calculation link died, the reason is Error termination via Lnk1e in D:\G98W\l1014.exe. please tell me the reason and how can I correct it. Third, I optimize the excited state geometry in cis level, which method can I use to calculate the single point energy in the excited state. Can I use mp2 or b3lyp method. Fourth, we know that different atom have different contribution to the molecular orbital. I don¡¯t know whether the contribution of the atom is different when we use different method. Whether diffuse function will make the orbital more diffuse. From owner-chemistry@ccl.net Thu Aug 4 12:48:52 2005 From: "CCL" To: CCL Subject: CCL: Problem Runing Job in Gaussian 03 Message-Id: <-28946-050804124638-17595-UGblJhHCRhLlm/aY0tUb9g * server.ccl.net> X-Original-From: Delwar Hossain Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1113992764-1123173994=:37232" MIME-Version: 1.0 Sent to CCL by: Delwar Hossain --0-1113992764-1123173994=:37232 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCL members, When I run job in G03, the job dies with the follwing message: Rotational constants (GHZ): 0.3582542 0.3245882 0.3115530 117 basis functions, 351 primitive gaussians, 117 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2435.9664237702 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Internal input file was deleted! Error termination via Lnk1e at Thu Aug 4 11:29:44 2005. Command exited with non-zero status 1 207.38user 22.20system 23:11.97elapsed 16%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (267060major+3547739minor)pagefaults 0swaps Since I do not have idea what is the meaning of this message, I will be grateful if any one can help regarding the problem. Thank you, With regards, Delwar Hossain Mississippi State University hossaind2004 * yahoo.com --------------------------------- Do you Yahoo!? Yahoo! Mail - Find what you need with new enhanced search. Learn more. --0-1113992764-1123173994=:37232 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear CCL members,
When I run job in G03, the job dies with the follwing message:
 
 Rotational constants (GHZ):      0.3582542      0.3245882      0.3115530
   117 basis functions,   351 primitive gaussians,   117 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2435.9664237702 Hartrees.
 NAtoms=   13 NActive=   13 NUniq=   13 SFac= 1.00D+00 NAtFMM=   60 Big=F
 Internal input file was deleted!
 Error termination via Lnk1e at Thu Aug  4 11:29:44 2005.
Command exited with non-zero status 1
207.38user 22.20system 23:11.97elapsed 16%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+0outputs (267060major+3547739minor)pagefaults 0swaps
Since I do not have idea what is the meaning of this message, I will be grateful if any one can help regarding the problem.
 
Thank you,
With regards,
Delwar Hossain
Mississippi State University
hossaind2004 * yahoo.com
 

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Yahoo! Mail - Find what you need with new enhanced search. Learn more. --0-1113992764-1123173994=:37232-- From owner-chemistry@ccl.net Thu Aug 4 16:38:31 2005 From: "CCL" To: CCL Subject: CCL: New ArgusLab installer with a couple of bugs fixed is available Message-Id: <-28947-050804163234-13606-UGblJhHCRhLlm/aY0tUb9g[A]server.ccl.net> X-Original-From: Mark Thompson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed MIME-Version: 1.0 Sent to CCL by: Mark Thompson Hi, I've just uploaded a newer ArgusLab 4.0.1 installer with a few bug fixes (see the releasenotes.txt file in the install directory for details). The fixes include bugs fixed in : 1. the RMSD code 2. Some bugs fixed in ArgusDocker to make the results more reproducible. ArgusDocker is not strictly reproducible for all examples, but it's gotten much better with this fix on the tests I've run. The GA docker remains, by design, stochastic and will usually return different results on sequetially run dockings. 3. the missing tutorial directories are included (they were missing from the earlier installer). It's best to uninstall your existing ArgusLab and reinstall the new one. http://www.arguslab.com Good luck, Mark Thompson From owner-chemistry@ccl.net Thu Aug 4 23:54:53 2005 From: "CCL" To: CCL Subject: CCL: question for Freq calculation Message-Id: <-28948-050804194518-6486-UGblJhHCRhLlm/aY0tUb9g*|*server.ccl.net> X-Original-From: Zhendong Zhao Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Mime-Version: 1.0 Sent to CCL by: Zhendong Zhao Hi, I check a equilibrium geometry to make sure it is a minium under casscf(10,10)/6-31G(d,p) using G03. But I encounter this error:: First order MCSCF but last itn is Quadratic Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= -57 NMat= 56 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. GetSCM: Allocation for REFSC failed: Core=1500889096 Need=1524519266 GauSpace=1500889096 MaxMem=67108864 Avail=67108864. Error termination via Lnk1e in /usr/local/g03/l510.exe at Thu Aug 4 12:48:38 2005. Does it mean the machine is short of memory or scratch space? What should I do to overcome this problem? Thanks a lot. Zhendong Zhao Olemiss Graduate