[molpro-user] Query regarding electronic wavefunctions

Bijit Mukherjee stbm at iacs.res.in
Wed Jun 14 08:32:36 CEST 2017

Dear Molpro Users and Developers:

I am trying to calculate nuclear coordinate dependent quantities
that are averages of various electronic coordinate dependent
operators. For example, derivative operator with respect to electronic

I would like to know how to obtain the analytic form of the electronic
wave function at each nuclear coordinate and their associated
coefficients as Molpro output.

Thanks in advance.

with regards,

Bijit Mukherjee
Bijit Mukherjee
Senior Research Fellow
Supervisor: Prof. Satrajit Adhikari
Department of Physical Chemistry
Indian Association for the Cultivation of Science
2A & 2B Raja S C Mullick Road, Jadavpur
Kolkata 700032, INDIA.

Phone: 91-33-2473 4971, Lab Extensions - 2119

email: stbm at iacs.res.in
           bijit.9791 at gmail.com
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