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Persistent URL http://purl.org/net/epubs/work/35437
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Record Id 35437
Title Starting SCF calculations by superposition of atomic densities
Contributors
Abstract 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.
Organisation CCLRC , CSE , CSE-CCG
Keywords atomic densities , SCF calculations , Chemistry
Funding Information
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Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article J Comp Chem 27, no. 8 (2006): 926-932. doi:10.1002/jcc.20393 2006
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