Problems with open-shell (SCF) calculations

å×ÇÅÎÉÊ çÒÏÍÏ× jacky99 at
Fri Aug 18 19:35:42 BST 2000

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.

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