Computation of relativistic symmetry orbitals for finite double point groups

Abstract A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit. Title of program: TSYM Catalogue Id: ABHW_v1_0 Nature of problem Relativistic symmetry-adapted basis functions are generated for molecules of 36 finite point symmetry groups. Time reversal is included as an additional symmetry operation. Versions of this program held in the CPC repository in Mendeley Data ABHW_v1_0; TSYM; 10.1016/0010-4655(89)90032-5 ABHW_v2_0; TSYM, version 2.0; 10.1016/0010-4655(96)00058-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本程序用于构建相对论对称性适配的分子基函数，可适用于36个有限双点群。该算法基于投影算子法，可自动生成线性独立的基组。程序纳入了时间反演不变性，在非相对论极限下可导出额外的选择定则。 程序名称：TSYM 目录编号：ABHW_v1_0 研究问题 为具有36个有限点对称群的分子生成相对论对称性适配基函数，将时间反演作为额外对称操作纳入其中。 Mendeley数据中的CPC程序库收录的本程序版本： ABHW_v1_0；TSYM；10.1016/0010-4655(89)90032-5 ABHW_v2_0；TSYM 2.0版；10.1016/0010-4655(96)00058-6 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019）