[molpro-user] permanent dipole moment
kipeters at wsu.edu
Mon Jan 3 23:04:27 GMT 2011
At these levels of theory the dipole moment is automatically printed out in the output file.
On Jan 3, 2011, at 12:08 PM, Łukasz Miądowicz wrote:
> Hi molpro users!
> I have a question is it possible to calculate permanent dipole moments for diatomic molecules using molpro package ?
> In my calculations I'm using RHF, CASSCF and CI methods .
> What functions should I use to calculate this
> Thank you very much for any answers
> Łukasz Miądowicz
> Department of Theoretical Physics and Quantum Informatics
> Faculty of Applied Physics and Mathematics
> Gdansk University of Technology
> ul. Gabriela Narutowicza 11/12
> 80-233 Gdansk, Poland
> Molpro-user mailing list
> Molpro-user at molpro.net
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