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

doi:10.1063/1.1328394

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

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8 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 language	English
Pages (from-to)	15-22
Number of pages	8
Journal	Journal of Chemical Physics
Volume	114
Issue number	1
DOIs	https://doi.org/10.1063/1.1328394
Publication status	Published (in print/issue) - Jan 2001

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title = "Basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction",

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.",

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AU - Greer, J. C.

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AB - 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.

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

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