From owner-chemistry@ccl.net Tue Jan 23 01:06:00 2007 From: "Taye Beyene Demisse sene3095]=[yahoo.com" To: CCL Subject: CCL:G: Why Gaussian03 failed to calculate properties of big molecules? Message-Id: <-33425-070123005823-18931-OANW68yUcmxBgEcS8ZT1Uw^server.ccl.net> X-Original-From: "Taye Beyene Demisse" Date: Tue, 23 Jan 2007 00:58:19 -0500 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 Tue Jan 23 04:58:00 2007 From: "Rafal A. Bachorz rafal.bachorz_._chemie.uni-karlsruhe.de" To: CCL Subject: CCL: Orbitals and (de)contractions Message-Id: <-33426-070123045703-24935-IKduzLrAmbSC3YB+RqJBOw**server.ccl.net> X-Original-From: "Rafal A. Bachorz" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 23 Jan 2007 10:22:53 +0100 MIME-Version: 1.0 Sent to CCL by: "Rafal A. Bachorz" [rafal.bachorz..chemie.uni-karlsruhe.de] > S 3 1.00 0.000000000000 > 0.1873113696D+02 0.3349460434D-01 > 0.2825394365D+01 0.2347269535D+00 > 0.6401216923D+00 0.8137573261D+00 > S 1 1.00 0.000000000000 > 0.1612777588D+00 0.1000000000D+01 > For the H case, for example, how might I decontract the basis set, or how might I > contract all four primitives into a single basis function? Dear Rich: I hope that can help. Contraction/Decontraction says about the Decontraction (fully decontracted basis, here the linear coefficients you can put 1.0d0, but it does not matter.): S 1 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 S 1 1.00 0.000000000000 0.2825394365D+01 0.2347269535D+00 S 1 1.00 0.000000000000 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 Contraction of four primitives into one basis function: S 4 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 0.1612777588D+00 0.1000000000D+01 Analogously you can proceed with the basis for Pd or whatever you need. Best regards, Rafal Bachorz -- www.bachorz.eu From owner-chemistry@ccl.net Tue Jan 23 09:46:01 2007 From: "Hilke Bahmann hilke.bahmann||t-online.de" To: CCL Subject: CCL: G3 scaled HF zpe Message-Id: <-33427-070123053801-12027-PcTPJrlzvequagDd2H6MuQ^^server.ccl.net> X-Original-From: "Hilke Bahmann" Date: Tue, 23 Jan 2007 05:37:58 -0500 Sent to CCL by: "Hilke Bahmann" [hilke.bahmann**t-online.de] Hi there, Does anybody know, where i could get the scaled HF zero point energies for the molecules of the large G2 test set? The link as given in the corresponding paper seems to be dead. Thanks a lot in advance, Hilke From owner-chemistry@ccl.net Tue Jan 23 18:00:01 2007 From: "Tianxiao Yang xiaoyang_guelph(~)yahoo.com" To: CCL Subject: CCL: ONIOM(B3LYP:UFF)=Embed Message-Id: <-33428-070123175651-23080-nDXR3C1IR8e46YpYpRaNqg- -server.ccl.net> X-Original-From: "Tianxiao Yang" Date: Tue, 23 Jan 2007 17:56:48 -0500 Sent to CCL by: "Tianxiao Yang" [xiaoyang_guelph]-[yahoo.com] Dear Colleagues, I am suffering from the problem running ONIOM with electronic-embedding. The output file shows that the Mulliken atomic charges of Low Level atoms are zero. Here is a very simple input file: p ONIOM(TD B3LYP/6-31G(d):UFF)=Embed Geom=Connectivity SP test H2O+H2O 0 1 0 1 O H 1 0.96 H 1 0.96 2 109.5 O 3 3.239 1 54.278 2 0.0,0 L H 4 0.96 3 141.96 1 0.0,0 L H 4 0.96 3 108.54 1 180.0,0 L 1 2 1.0 3 1.0 2 3 4 5 1.0 6 1.0 5 6 Part of the output file showing the Mulliken atomic charges of Low Level zero. Mulliken atomic charges: 1 O -0.786748 2 H 0.393374 3 H 0.393374 4 O 0.000000 5 H 0.000000 6 H 0.000000 Could you please tell me if I missed something in the input file? Thanks a lot. Xiao Yang Department of Chemistry University of Guelph From owner-chemistry@ccl.net Tue Jan 23 18:43:00 2007 From: "Rick Muller rpmuller * gmail.com" To: CCL Subject: CCL: How do I compute the symmetry number in a TST calculation of a rate constant Message-Id: <-33429-070123135414-7883-ZZUaOR/37qPlcRLMojZ5sg%x%server.ccl.net> X-Original-From: "Rick Muller" Content-Type: multipart/alternative; boundary="----=_Part_210385_5317927.1169567882101" Date: Tue, 23 Jan 2007 08:58:02 -0700 MIME-Version: 1.0 Sent to CCL by: "Rick Muller" [rpmuller[A]gmail.com] ------=_Part_210385_5317927.1169567882101 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline I'm a little unclear on how the symmetry number is computed in a TST calculation of the rate constant. Can anyone recommend a clear discussion of this? Thanks in advance. -- Rick Muller rpmuller!^!gmail.com ------=_Part_210385_5317927.1169567882101 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I'm a little unclear on how the symmetry number is computed in a TST calculation of the rate constant. Can anyone recommend a clear discussion of this?

Thanks in advance.

--
Rick Muller
rpmuller!^!gmail.com ------=_Part_210385_5317927.1169567882101--