From owner-chemistry@ccl.net Fri Jul 1 12:12:01 2011 From: "upen adhikari upendra.adhikari__aggiemail.usu.edu" To: CCL Subject: CCL:G: difference in energy calculated between gamess and gaussian Message-Id: <-45013-110701121100-1983-OBnt2Fw7uvPLE7KS5Zua5Q[A]server.ccl.net> X-Original-From: "upen adhikari" Date: Fri, 1 Jul 2011 12:10:57 -0400 Sent to CCL by: "upen adhikari" [upendra.adhikari{:}aggiemail.usu.edu] Dear All, I am a very new for gamess, I optimized the geometry by using DFTTYP=B3LYP and BASIS; GBASIS=n31 NGAUSS=6 ndfunc=1 npfunc=1 diffsp=.true. in gamess, but when I compared it to the gaussian calculation using b3lyp/6-31+G** the total energy was different by approximately 60 kcal/mol. I would be very grateful if somebody can help me how we can make the basis function similar so that the energy will be same in both cases(in gamess and gaussian). Your help is appreciated. Thank you Upen From owner-chemistry@ccl.net Fri Jul 1 13:36:00 2011 From: "Nuno A. G. Bandeira nuno.bandeira---ist.utl.pt" To: CCL Subject: CCL:G: difference in energy calculated between gamess and gaussian Message-Id: <-45014-110701133108-17167-KPPi6HPLg9IjMnTD0WXSQQ_+_server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 01 Jul 2011 19:30:57 +0200 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira]^[ist.utl.pt] On 01-07-2011 18:10, upen adhikari upendra.adhikari__aggiemail.usu.edu wrote: > Sent to CCL by: "upen adhikari" [upendra.adhikari{:}aggiemail.usu.edu] > Dear All, > I am a very new for gamess, I optimized the geometry by using DFTTYP=B3LYP and > BASIS; GBASIS=n31 NGAUSS=6 ndfunc=1 npfunc=1 diffsp=.true. in gamess, but when I compared it to the gaussian calculation using b3lyp/6-31+G** the total energy was different by approximately 60 kcal/mol. The difference is in the integration grid used. Search CCL for posts concerning this. -- Nuno A. G. Bandeira, AMRSC Departamento de Química Física i Inorgánica Despatx 207, N4 - Universitat Rovira i Virgili Campus Sescelades, Carrer Marcel.lí Domingo 43007 Tarragona - SPAIN -- From owner-chemistry@ccl.net Fri Jul 1 14:53:01 2011 From: "Sujit Kumar Mondal sujitharvard:gmail.com" To: CCL Subject: CCL:G: BSSE and Mixed Basis Set Message-Id: <-45015-110701144636-24711-DLlIbQYtBjb3CmQ29WzH5w---server.ccl.net> X-Original-From: Sujit Kumar Mondal Content-Type: multipart/alternative; boundary=000e0cd15640850a7604a7066fb5 Date: Fri, 1 Jul 2011 13:46:29 -0500 MIME-Version: 1.0 Sent to CCL by: Sujit Kumar Mondal [sujitharvard]~[gmail.com] --000e0cd15640850a7604a7066fb5 Content-Type: text/plain; charset=ISO-8859-1 Hi I am sujit, I am pretty new in the field of DFT, could anybody please tell me the keyword for using BSSE correction during gaussian calculation? I do not know how to incorporate BSSE correction in gaussian calculation for B3lyp and M06 theory level. Can anyone also tell me the key word to use mixed basis set and Effective core potential for b3lyp and M06 theory level? Example 6-311+G(d,p)+lanl2dz Thanks in advance Sujit --000e0cd15640850a7604a7066fb5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hi
I am sujit, I am pretty new in the field of DFT, could anybody please = tell me the keyword for using BSSE correction during gaussian calculation? = I do not know how to incorporate BSSE correction in gaussian calculation fo= r B3lyp and M06 theory level.
=A0
Can anyone also tell me=A0the key word to=A0use mixed basis set and Ef= fective core potential for b3lyp and M06 theory level?=A0 Example=A06-311+G= (d,p)+lanl2dz
=A0
Thanks in advance
=A0
Sujit

--000e0cd15640850a7604a7066fb5-- From owner-chemistry@ccl.net Fri Jul 1 16:21:00 2011 From: "partha biswas pbsws .. rediffmail.com" To: CCL Subject: CCL: price of ChemRate software Message-Id: <-45016-110701125142-21696-AneSJK6lo+Tu27W4mdsDmw(~)server.ccl.net> X-Original-From: "partha biswas" Date: Fri, 1 Jul 2011 12:51:39 -0400 Sent to CCL by: "partha biswas" [pbsws**rediffmail.com] > From the website (http://www.mokrushin.com/ChemRate/chemrate.html)I found that ChemRate software is not free. If known, please tell me the price of this software. Thanks in advance. From owner-chemistry@ccl.net Fri Jul 1 16:56:00 2011 From: "partha biswas partha361(~)gmail.com" To: CCL Subject: CCL: price of ChemRate software Message-Id: <-45017-110701124432-11291-SdqPor9dCaK7jOVvNTkRhA*server.ccl.net> X-Original-From: "partha biswas" Date: Fri, 1 Jul 2011 12:44:30 -0400 Sent to CCL by: "partha biswas" [partha361 ~ gmail.com] > From the website (http://www.mokrushin.com/ChemRate/chemrate.html)I found that ChemRate software is not free. If known, please tell me the price of this software. Thanks in advance.