CASPT2 calculation

Sahasranaman Mahalakshmi lakshmi at mail.chem.tamu.edu
Sat Sep 15 00:24:31 BST 2001


 Dear MOlpro-users,

 I am trying to do a caspt2 calculation on ch3 with d3h
 symmetry converted to c2v symmetry as non-abelian groups
 cant be handled. I assume there are lot of rotations
between orbitals as the energy doesnt seem to right. HOw
 do I restrict orbital rotations ?

 The input is as follows :

 memory,15,m
 r1=1.079
 geometry={C;
           H1,C,r1;
           H2,C,r1,H1,120.0;
           H3,C,r1,H1,120,H2,180.0}
 basis=VDZ
 int;
 PRI,0;
 rhf
 closed,3,0,1,0;
 wf,8,1,0
 multi
 accuracy,1.0d-10,energy
 accuracy,1.0d-10,gradient;
 maxiter,40;
 occ,5,1,2,0;
 closed,2,0,0,0;
 wf,8,1,0
 canonical,2140.2,cidump
 rs2;
 option,ifdia=2;
 ---



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