[molpro-user] icpks convergence problem

[Andreas Hesselmann]

Hello Tatiana,

this is fantastic. I didn't know that Hartree-Fock
response allows arbitrary perturbations now. Of
course this approach is much more efficient than
the finite-field one.

With the finite-field method it is, however,
possible to calculate the induction energy with
any method in Molpro which provides a density matrix,
not only with Hartree-Fock. It is even possible
to extract the coupled perturbed coefficients
and use them in a SAPT calculation (in order to
calculate the exchange contribution;
see CPL 362 (2002) p. 319).

Best wishes,
Andreas