期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 27, 期 8, 页码 926-932出版社
WILEY
DOI: 10.1002/jcc.20393
关键词
SCF calculations; atomic densities
We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general procedure is less obvious. For instance, there is no need to converge the corresponding closed-shell Hartree-Fock calculation when dealing with an open-shell species. We describe the various choices and illustrate them with test calculations, showing that the procedure is easier, and on average better, than starting from a converged minimal basis calculation and much better than using a bare nucleus Hamiltonian. (c) 2006 Wiley Periodicals, Inc.
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