The influence of the electronic structure method on intersystem crossing dynamics. The case of thioformaldehyde

The ability of different electronic structure methods to describe correctly intersystem crossing dynamics is evaluated, using thioformaldehyde as a test case. Mischievously, all methods considered—ranging from the multi-reference methods MRCISD, MS-CASPT2, or SA-CASSCF, to the single-reference metho...

Full description

Bibliographic Details

Main Authors:	Sebastian Mai, Andrew J. Atkins, Felix Plasser, Leticia Gonzalez
Format:	Default Article
Published:	2019
Subjects:	Other chemical sciences not elsewhere classified Software engineering not elsewhere classified untagged Chemical Sciences not elsewhere classified Computer Software
Online Access:	https://hdl.handle.net/2134/37771
Tags:	Add Tag No Tags, Be the first to tag this record!