Development of several new computational approaches within the framework of multi-reference ab initio molecular electronic structure methodology and their implementation in the COLUMBUS program system are reported. These new features are: calculation of the analytical MR-CI gradient for excited states based on state-averaged MCSCF orbitals, the extension of the MR-ACPF/AQCC methods to excited states in the framework of linear-response theory, spin-orbit CI for molecules containing heavy atoms and the development of a massively-parallel code for the computation of the one- and two-particle density matrix elements. Illustrative examples are given for each of these cases.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry