[molpro-user] FCI calculation
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Tue Jan 29 15:38:08 GMT 2008
The occ directive in FCI defines the numbers of orbitals in each
symmetry that are included in the FCI calculations. In your inputs you
have specified this as just the valence orbitals. With CASSCF orbitals
you should then get just the CASSCF energy, and with other orbitals,
something higher. If you want the full calculation including the
complete basis, simply omit occ.
Peter
On 29 Jan 2008, at 11:40, rama chandran wrote:
> Dear Molpro users,
> I did one molpro calculation for a triatomic linear
> system containing 3 electron HeH2+ linear.
> Earlier the energy for this system was reported to be
>
>
> MRCI CASSCF HF-SCF
> -3.51818587 -3.48901389 -3.47036561
>
> using th input
>
>
> ***,HeH2plus
> Memory,100,M
> geometry={H;
> H1,H,r1;
> He,H,r2,H1,a1}
> r1=2.075338
> r2=1.931059
> a1= 180.0
> basis=v5Z
> {HF
> occ,2,0,0,0
> wf,charge=1,symmetry=1,spin=1
> }
> casscf
> mrci
>
>
> I tried to redo the problem using Full-CI
> calculations
> I tried it in 3 different ways as I have not done any
> full CI calculations before...
> when I tried with the keyword fci alone without
> specifying anything else it terminated with the error
> saying that orbital record not found.
> Then I specified the wavefunction details as above,
> still the same error.
> Then I did the fci followed taking previous hf
> wavefunction and also another calculation in which
> fci taking casscf wavefunction as follows,
>
> ***,HeH2+intermediate-example-FCI
> memory,50,m
> geometry={H;
> H1,H,r1;
> He,H,r2,H1,a1}
> r1=2.075338
> r2=1.931059
> a1= 180.0
> basis,H=v5z
> !define basis
> hf
> {fci
> occ,2,0,0,0
> wf,charge=1,symmetry=1,spin=1
> }
>
>
>
> and
>
>
> ***,HeH2+intermediate-example-FCI
> memory,50,m
> geometry={H;
> H1,H,r1;
> He,H,r2,H1,a1}
> r1=2.075338
> r2=1.931059
> a1= 180.0
> basis,H=v5z
>
> {casscf
> occ,2,0,0,0
> wf,charge=1,symmetry=1,spin=1
> }
> {fci
> }
>
> both gives the same energy as -3.50605528 Hartrees
>
> As you see this energy is very much different from the
> values they reported through MRCI calculations....
> I was expecting a lower energy through full CI
> calculations. Is something wrong....??
>
> Can anyone advice me with some details?
>
>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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