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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