[molpro-user] vibrationally averaged rotational constants

hwitek at mail.nctu.edu.tw hwitek at mail.nctu.edu.tw
Wed Nov 7 07:19:54 GMT 2012


MOLPRO prints vibrationally averaged rotational constants in the VSCF and
VCI programs only for the vibrational ground state. My colleague
experimentalists ask also for rotational constants averaged over the
vibrational wave function of each fundamental mode. Can I compute it using
MOLPRO? What option would it be? I know that such an option is available
in GAUSSIAN. This sounds like a straightforward thing to do once you have
the vibrational wave functions and a procedure for computing vibrationally
averaged rotational constants.

Best regards,
Henryk Witek

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