期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 85, 期 4-5, 页码 225-238出版社
JOHN WILEY & SONS INC
DOI: 10.1002/qua.1528
关键词
CEO; nonadiabatic couplings; molecular dynamics; time-dependent Hartree-Fock; density matrix
Closed expressions for nonadiabatic couplings are derived using the collective electronic oscillators (CEO) algorithm based on the time-dependent Hartree-Fock equations. Analytic derivatives allow the calculation of transition density matrices and potential surfaces at arbitrary nuclear geometries using a molecular dynamics trajectory that only requires a CEO calculation at a single configuration. (C) 2001 John Wiley & Sons, Inc.
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