Intro to CASSCF calculations

Abstract

CASSCF - Complete Active Space Self-Consistent Field: The concept of an active space and the full CI expansion in that space will be introduced. Practical Things will be introduced using the software Gaussian 09 to discuss workflows. We try keep this talks however software agnostic and will make suggestions what to look out for in general. For example, software like Molpro or Molcas will have the same underlying concepts but have different input syntaxes.

RASSCF - Restricted Active Space SCF: This is a method to limit what may happen in an active space, and widen thus the number of active orbitals that may be considered. A couple of applications to excited states will be introduced.

Recorded presentation