[molpro-user] How to get correct J and K matrices

[Evgeniy Gromov]

Sorry, there was a typo in my question. In the last but one sentence I meant
K12, not K11. K12 is large and almost identical to J12, which looks 
unphysical
to me.

Best regards,
Evgeniy

On 02/04/2018 02:42 PM, Evgeniy Gromov wrote:
> Dear Molpro Users and Developers,
>
> I am interested in printing out matrix elements of the Coulomb and 
> exchange
> integrals in the basis of HF molecular orbitals (He atom). When I use 
> the following construction
>
> {rhf
>  wf,2,1,0
>  orbital,2100.2
>  orbprint,100}
>
> {matrop
> load,dscf,den,2100.2
> coul,j,dscf
> exch,k,dscf
> print,j
> print,k}
>
> I get for symmetry block 1.1:
>
> MATRIX J
>
>  SYMMETRY BLOCK 1.1
>     1.02590346   0.96188979   0.66586200   0.00000000   0.00000000
>     0.96188979   0.95798124   0.66052877   0.00000000   0.00000000
>     0.66586200   0.66052877   0.64061766   0.00000000   0.00000000
>     0.00000000   0.00000000   0.00000000   0.97297464   0.00000000
>     0.00000000   0.00000000   0.00000000   0.00000000   0.97297464
>
>  MATRIX K
>
>  SYMMETRY BLOCK 1.1
>     1.02590346   0.96188987   0.66586213   0.00000000   0.00000000
>     0.96188987   0.91003760   0.63682496   0.00000000   0.00000000
>     0.66586213   0.63682496   0.46273449   0.00000000   0.00000000
>     0.00000000   0.00000000   0.00000000   0.07979202   0.00000000
>     0.00000000   0.00000000   0.00000000   0.00000000   0.07979202
>
> I do not believe that K11 is so large, 0.96188987. What can be wrong 
> with my input
> or my interpretation? Many thanks!
>
> Best regards
> Evgeniy
>

-- 
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545213
Fax: +49/(0)6221/545221
E-mail: evgeniy.gromov at pci.uni-heidelberg.de