[molpro-user] icpks convergence problem

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Thu Apr 26 09:50:15 BST 2007

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,

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