III. Analytic approximations of radial orbitals for multiconfigurational Hartree-Fock computations
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资源简介：
Title of program: EDD
Catalogue Id: AAKW_v1_0
Nature of problem
An analytic non-relativistic atomic multiconfigurational variational program. Central field integrals and non orthogonality between orbitals are accepted. The program makes it possible easily to determine approximate excited orbitals in order to have initial values for the numerical multiconfigurational (MCHF) program.
ADAPTATION SUMMARY:
Vol:Year:Page 16:1979:325
"0001 QFO"
"IV. Approximation of numerical orbitals by Slater functions."
J.J. Labarthe
Note: adaptation instructions are contained in source code
Versions of this program held in the CPC repository in Mendeley Data
AAKW_v1_0; EDD; 10.1016/0010-4655(79)90038-9
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
创建时间：
2019-11-11
