Questions, concerning CI frequency calculation

[H.-J. Werner]

Sorry, I have not the time to reply to such questions. Please
refer to the user's manual. It's all described in there!
H.-J. Werner

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> Subject: Questions, concerning CI frequency calculation!
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> 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.
> 
> 


--
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 theochem.uni-stuttgart.de