CCL:G: MR-MP2 with GAMESS with Gaussian input

 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
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