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

[Evgeniy Gromov]

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