A compact program of the SCF-Xα scattered wave method: Version II

Published: 1 January 1982| Version 1 | DOI: 10.17632/vt59xwn5jm.1
Shinichi Katsuki, Mariusz Klobukowski, Pancracio Palting


Title of program: MSXALPHA/II Catalogue Id: ACXN_v2_0 [AARD] Nature of problem The contribution offered here is a modified version of the MSXalpha program presented earlier which has been extended to accommodate the handling of twenty-six symmetry point groups. Otherwise the program is the same in that it computes molecular orbitals and energy levels for the ground state and transition states using the muffin-tin and Xalpha approximations for the potential energy in the case of non-overlapping contingent spheres. 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