CASPT2 calculation

[Paolo Celani]

Hi

I am not aware of any option in CASSCF that prevents mixing between
molecular orbitals
forbidden by the D3h symmetry: your final CASSCF wavefunction will have
a non-zero
dipole moment along the C2 axis of C2v and also your final CASPT2
wavefunction
will show the same problem.

Bye

Paolo Celani

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> CASPT2 calculation
> 
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>    * To: molpro-user at tcpc3.bham.ac.uk
>    * Subject: CASPT2 calculation
>    * From: "Sahasranaman Mahalakshmi" <lakshmi at mail.chem.tamu.edu>
>    * Date: Fri, 14 Sep 2001 18:24:31 -0500
>    * Sender: owner-molprouser at tc.bham.ac.uk
> 
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> 
>  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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