A compact program of the SCF-Xα scattered wave method
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资源简介：
Title of program: MSXALPHA
Catalogue Id: ACXN_v1_0
Nature of problem
The present program calculates molecular orbitals and energy levels by solving the MSXalpha equations in the muffin-tin approximation for the case of non-overlapping contingent spheres. These calculations are done for the ground-state configuration and transition-state theory is used to compute electronic transitions.
CORRECTION SUMMARY:
Vol:Year:Page 18:1979:441
"000ACORRECTION 07/09/79"
"A compact program of the SCF-Xalpha scattered wave method. (C.P.C.
14(1978)13)."
S. Katsuki; P. Palting; S. Huzinaga
Note: correction instructions are contained in source code
Versions of this program held in the CPC repository in Mendeley Data
ACXN_v1_0; MSXALPHA; 10.1016/0010-4655(78)90049-8
ACXN_v2_0; MSXALPHA/II; 10.1016/0010-4655(82)90042-X
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2019-12-18
