Questions, concerning CI frequency calculation!

å×ÇÅÎÉÊ çÒÏÍÏ× jacky99 at
Sun Aug 20 16:58:52 BST 2000

Dear Sir,

I will very appreciate if you answer my questions:

Whether is it possible (using Molpro) to carry out the frequency calculation
for CI wave function constructed on OPEN-SHELL (!ROHF!) or MCSCF orbitals? (By
default the CI FREQUENCIES uses closed-shell (RHF) procedure for generating CI
wave function).

Is there some possibility to save (numerically calculated) hessian matrix
(say,during geometry optimization) followed by diagonalization of it? If yes,
how to do it?

Thank you in advance

Best regards

Evgueni Gromov.

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