A state selective multireference coupled-cluster (MRCC) algorithm was presented. The coupled-cluster equations were generated in terms of antisymmetrized diagrams. The algebraic expressions were factorized and contractions between cluster amplitudes and intermediates were evaluated by string based algorithm. Several test calculations on systems was demonstrated which required a multireference description.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry