Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors

B. Scott Fales, Yinan Shu, Benjamin G. Levine, Edward G. Hohenstein

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Fingerprint

Dive into the research topics of 'Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors'. Together they form a unique fingerprint.

Physics & Astronomy

Chemical Compounds