Questions tagged [molpro]

For questions about (or involving) the MOLPRO electronic-structure package.

3 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
4 votes
0 answers

Setting a frozen core in Molpro

I am carrying out a project which involves obtaining the RHF result and the integrals for the chromium dimer (Cr2) under Ahlrichs' SV basis. In the literature against which we attempt to benchmark, ...
Izzy Vang's user avatar
4 votes
0 answers

Calculating wave-function overlap in MOLPRO

Is it possible to somehow calculate the inner product (or overlap) between the electronic wave-functions of excited states in Molpro? What I want to do is to compare the electronic wave-functions that ...
stack-delay's user avatar
1 vote
0 answers

Confinement of atoms and molecules

I have started working on Molpro for casscf calculations on molecules. I need to calculate properties of the molecules say HCl under confinement by various spherical potentials. How can I impose ...
Kasturi Baluja's user avatar