[molpro-user] A question about HF and CASSCF orbital in molpro

[Peter Knowles]

Answers below.... Peter
On 27 Mar 2009, at 15:21, cong.wang wrote:

> Dear All,
>
> Hi!
>
> I have a question about the printed HF and CASSCF orbital in Molpro.
> This is the input file modified from an example case in molpro
>
>
>
>
>  Orb  Occ    Energy  Couls-En    Coefficients
>
>                                  1 1s      1 1s      1 1s      1 2pz
>   1 2pz     1 3d0     1 3d2+    2 1s      2 1s      2 2pz
>                                  2 2py
>
>  1.1   2   -20.5581  -53.5392  1.000323  0.001854 -0.001396
> 0.002396 -0.001722 -0.000007 -0.000044 -0.000049  0.000635  0.000557
>
>
> What is the defition of "Couls-En" ?

'Couls-En' is the sum of the Fock eigenvalue and the diagonal element  
of the 1-electron hamiltonian matrix. For a closed-shell system, the  
sum of these gives the total energy, not including the nuclear-nuclear  
Coulomb contribution.
>
>
> Then in the natural orbital of CASSCF part,
>
> What is the definition of the energy of natural orbital?

The diagonal element of the generalised Fock matrix

--
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