Questions tagged [casscf]

For questions about performing Complete Active Space Self Consistent Field calculations

3 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
8
votes
0answers
52 views

How does MOLPRO choose active orbitals in a CASSCF calculation?

I am trying to calculate electronically excited states for the CO molecule, with the aug-cc-pVTZ basis set, and a CASSCF calculation. The documentation describes ...
8
votes
0answers
55 views

What are the ways to add dynamic correlation to an MCSCF wavefunction?

We recently learned about the many types of MCSCF, which treat "static" electron correlation. There are then many ways to treat further "dynamic" electron correlation to try and ...
6
votes
0answers
71 views

How to classify ionic and covalent excited-states?

In spectroscopy it is common to describe excited-states as ionic or covalent. I understand the concept on a toy model e.g. $\ce{H2}$ with a minimal basis set \begin{align} \Phi_0 &= [\chi_A(1) + \...