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JCC
2006

Starting SCF calculations by superposition of atomic densities

13 years 11 months ago
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
J. H. Van Lenthe, R. Zwaans, Huub J. J. Van Dam, M
Added 13 Dec 2010
Updated 13 Dec 2010
Type Journal
Year 2006
Where JCC
Authors J. H. Van Lenthe, R. Zwaans, Huub J. J. Van Dam, M. F. Guest
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