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

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)程序名称：MSXALPHA/II 目录编号：ACXN_v2_0 [AARD] 问题性质 本文所提供的是此前发布的MSXalpha程序的改进版本，该版本已扩展以支持26个对称点群的处理。其余功能保持一致：在非重叠毗邻球场景下，采用muffin-tin近似（muffin-tin）与Xα近似（Xalpha）描述势能，以此计算基态与过渡态的分子轨道及能级。 Mendeley数据中的CPC程序库收录的该程序版本 ACXN_v1_0; MSXALPHA; 10.1016/0010-4655(78)90049-8 ACXN_v2_0; MSXALPHA/II; 10.1016/0010-4655(82)90042-X 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019年）