RASSCF OUTOrbitals

Posted by Pawel Wielgus on September 25, 2006 at 16:23:25:

Dear Molcasers,

for B2 dimer, which is triplet in its ground state, I'd like to see CAS natural orbitals separately for Alpha and Beta spin channels. Unfortunately Molcas 6.4(142) always gives me "Pseudonatural active orbitals" with occupations from 0 to 2 (so that the information about the triplet state is totally lost).
I tried to control the orbitals printout with:

Outorbitals
Natural
1

and with

Outorbitals
Spin
1

but always I get doubly occupied pseudoorbitals.
What's wrong with that? Am I doing anything wrong?

Regards

Pawel Wielgus

And the RASSCF input:

&RASSCF &END
Title
B2 Dimer R=1.5916 BS=cc-pVTZ
Symmetry
1
Spin
3
NActEl
6 0 0
Inactive
2
Ras2
8
LumOrb
Outorbitals
Spin
1
End of input

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Re: RASSCF OUTOrbitals Björn Roos 17:04:48 10/20/06 (0)

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Comments:
: Dear Molcasers, : for B2 dimer, which is triplet in its ground state, I'd like to see CAS natural orbitals separately for Alpha and Beta spin channels. Unfortunately Molcas 6.4(142) always gives me "Pseudonatural active orbitals" with occupations from 0 to 2 (so that the information about the triplet state is totally lost). : I tried to control the orbitals printout with: : Outorbitals : Natural : 1 : and with : Outorbitals : Spin : 1 : but always I get doubly occupied pseudoorbitals. : What's wrong with that? Am I doing anything wrong? : Regards : Pawel Wielgus : And the RASSCF input: : &RASSCF &END : Title : B2 Dimer R=1.5916 BS=cc-pVTZ : Symmetry : 1 : Spin : 3 : NActEl : 6 0 0 : Inactive : 2 : Ras2 : 8 : LumOrb : Outorbitals : Spin : 1 : End of input :

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