期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4868120
关键词
-
资金
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and beta-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing (S-2) for the ground and excited states. (c) 2014 AIP Publishing LLC.
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