Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 3, Issue 5, Pages 664-673Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b008063m
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available