Problems with open-shell (SCF) calculations (fwd)

H.-J. Werner werner at
Sun Nov 11 19:59:22 GMT 2001

This works:


Best regards
H.-J. Werner

> Dear Sir,
> Could you help me to solve my problem in using Molpro program ?
> I am trying to calculate core-excited (triplet) C1s-->pi*(3B1) state of
> formaldehyde using SCF (open-shell) method. But I cannot get convergence for
> this state. I take as trial vectors for excited state calculation the MOs of
> C1s cation of H2CO, but alredy at the second iteration the swaping of the
> orbitals probably takes place (the energy decreases very sharply) and I get
> very strange and unclear SCF-solution. I would be very appriciate if you
> explain me how to control restriction of orbital interchanges and I will be
> very thank you for other helpfull tips for calculation of (core) excited states
> (using both SCF or MCSCF method) with the help of Molpro.
> Best regards,
> Evgueni Gromov.

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at

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