The open archive for STFC research publications

Full Record Details

Persistent URL http://purl.org/net/epubs/work/35437
Record Status Checked
Record Id 35437
Title Starting SCF calculations by superposition of atomic densities
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
Related Research Object(s):
Licence Information:
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