Starting SCF calculations by superposition of 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

• Type: Journal
• Year: 2006
• Where: JCC
• Authors: J. H. Van Lenthe, R. Zwaans, Huub J. J. Van Dam, M. F. Guest
• Keywords: Calculations, JCC 2006, Procedure, Scf Calculations