Questions tagged [molpro]
For questions about (or involving) the MOLPRO electronic-structure package.
3
questions with no upvoted or accepted answers
4
votes
0
answers
80
views
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, ...
- 41
4
votes
0
answers
98
views
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 ...
- 363
1
vote
0
answers
49
views
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 ...
