From owner-chemistry(+ at +)ccl.net Sat Nov 26 14:06:00 2011 From: "Nuno A. G. Bandeira nuno.bandeira..ist.utl.pt" To: CCL Subject: CCL:G: MR-MP2 with GAMESS with Gaussian input Message-Id: <-45926-111126132511-8649-+Py7MxAF1EMDx/g+3f8dnQ{}server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 26 Nov 2011 18:25:01 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira a ist.utl.pt] On 26-11-2011 01:43, John McClatchy osvgut##ucla.edu wrote: > Sent to CCL by: "John McClatchy" [osvgut_+_ucla.edu] > I'm trying to run MR-CASPT2 single points using GAMESS on Gaussian output file (i.e., CASSCF(6,6)/6- > 31G(d) geometry. Does anybody know how to do this? I have seen this type of calculation MR- > MPT2/6-31G(d)[GAMESS]//CASSCF(6,6)/6-31G(d){GAUSSIAN03} but can't seem to figure out how to > do this myself. Any help/suggestions will be greatly appreciated. > Please bear in mind that although they all sound the same these methods aren't exactly identical. They were developed by different people and the difference is how you define the zeroth order hamiltonian. Thus Gaussian09 has CASMP2 GAMESS has MR-MP2 MOLCAS has CASPT2 ORCA has NEVPT2 these are all conceptually different methods and should be treated as such. You should have no difficulty extracting the coordinates from the Gaussian output via a graphical interface or some such and put it in a GAMESS input format with the help of their online manual http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf -- Nuno A. G. Bandeira, AMRSC --