[molpro-user] CASSCF with frozen core and CASPT2 gradient

[Zork Zou]

Dear all,
 
I did the following caspt2 optimization,

***, test
geometry={
h;
f,1,r1
}
r1=0.9 angstrom
basis=3-21g
hf;
{multi;frozen,1,0,0,0;closed,2,0,0,0;occ,4,1,1,0;}
{rs2;core,1,0,0,0;closed,2,0,0,0;occ,4,1,1,0;}
optg;
---
 
Then there is an error:
 
 Inconsistent occupation in mcscf and rs2
 
 RS2 gradients can only be computed if the orbitals spaces are identical

 iact (rs2):     2   1   1
 iact (mcscf):   2   1   1
 iclos (rs2):    2   0   0
 iclos (mcscf)   1   0   0

 ? Error
 ? Inconsistent occupation
 ? The problem occurs in check_rs2occ
 
It seems the problem comes from the frozen core in multi. I also tried frozen,0,0,0,0; and freeze,1.1; in multi, but it doesn't work.

Is it possible to get caspt2 analytical gradient based on casscf with frozen core? Thanks.
 
Wenli


      
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