A compact program of the SCF-Xα scattered wave method

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)程序名称：MSXALPHA 目录编号：ACXN_v1_0 问题属性 本程序通过在非重叠配位球的 muffin-tin 近似（muffin-tin approximation）下求解MSXα方程（MSXalpha equations），计算分子轨道与能级。计算基于基态组态展开，并采用过渡态理论计算电子跃迁。 校正摘要： 卷:年份:页码：18:1979:441 "000AC校正 1979年9月7日" "SCF-Xα散射波方法的精简程序（C.P.C. 14(1978)13）" 作者：S. Katsuki、P. Palting、S. Huzinaga 注：校正说明包含于源代码中 门德列数据（Mendeley Data）的CPC程序库中收录的该程序版本： ACXN_v1_0；MSXALPHA；DOI:10.1016/0010-4655(78)90049-8 ACXN_v2_0；MSXALPHA/II；DOI:10.1016/0010-4655(82)90042-X 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019）