A compact program of the SCF-Xα scattered wave method

Published: 1 January 1978| Version 1 | DOI: 10.17632/t55nxpfh5d.1
S. Katsuki, P. Palting, S. Huzinaga


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)



Physical Chemistry, Molecular Physics, Computational Physics