[molpro-user] How to input singlet Pi state ?(1)
Senosiain, Juan Pablo
jpsenos at sandia.gov
Fri Oct 7 19:07:16 BST 2005
Dear All,
this is an illustrative example singlet open shell systems. The remaining question is: how do you calculate the vibrational frequencies? Apparently these have to be done numerically and without symmetry, but I don't know how to get the right state-averaged wavefunction without it. Any insights would be much appreciated.
juan
-----Original Message-----
From: owner-molpro-user at molpro.chem.cf.ac.uk on behalf of Jacky LIEVIN
Sent: Fri 07-Oct-05 10:15
To: molpro-user at molpro.net
Subject: [molpro-user] How to input singlet Pi state ?(1)
Sorry, the input of my previous mail doesn't work without changing
occ,5,2,1 by occ,5,2,2
The correct input is thus:
basis=avtz
r=1.23
Geometry={angstrom;
C
O,C,r
}
multi;
occ,5,2,2
closed,4,1,1
wf,14,2,0
wf,14,3,0
print,orbitals,civector
Jacky
>It would be better to use a state average MCSCF calculation
>including both components of the singlet pi state. You will get in
>this way the correct two fold degeneracy of the pi state. A pi state
>of a linear molecule splits into a B1 and a B2 irreducible
>representations of the C2v point group used by molpro for performing
>the calculation. B1 and B2 corresponds to symmetries 2 and 3 of
>molpro. The correct input is thus:
>basis=avtz
>r=1.23
>Geometry={angstrom;
>C
>O,C,r
>}
>multi;
>occ,5,2,1
>closed,4,1,1
>wf,14,2,0
>wf,14,3,0
>
>good luck
>
>Jacky
>
>
>>The exact input should be in your case:
>>
>>basis=avtz
>>r=1.23
>>Geometry={angstrom;
>>C
>>O,C,r
>>}
>>multi;
>>occ,5,2,1
>>closed,4,1,1
>>wf,14,2,0
>>
>>Peter
>>
>>
>
> Jacky Liévin
>Service de Chimie Quantique et Photophysique
>CPi 160/09
>50 av F.D. Roosevelt
>B-1050 Bruxelles
>Belgium
>Tel: +32-2-650 4089
>Fax: +32-2-650 4232
>_________________
>
> no attachments have been sent
--
----------------------------------------------------
Jacky LIEVIN
Universite Libre de Bruxelles
Laboratoire de Chimie Quantique et Photophysique:
atomes, molécules et atmosphères
Cpi 160/09
50 Av. F.D. Roosevelt
B-1050 Bruxelles
Belgium
Tel: 32-2-650 4089
Fax: 32-2-650 4232
----------------------------------------------------
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