Basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction

J. A. Larsson, L. Tong, T. Cheng, M. Nolan, J. C. Greer

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A recipe for the calculation of excited states was presented, which constituted a significant step forward in making accurate excited state calculations. An acceptable energy difference between experimental and calculated energies to be less than 100 meV were also defined. The importance of a balanced description of the excited states and the ground state was emphasized and the resulting electronic transitions were compared with experimental values.

Original languageEnglish
Pages (from-to)15-22
Number of pages8
JournalJournal of Chemical Physics
Volume114
Issue number1
DOIs
Publication statusPublished - Jan 2001

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