Generation of molecular symmetry orbitals for the point and double groups

Abstract
Symmetry-adapted molecular basis functions are widely applied for the electronic structure computations of molecules and clusters. These functions are obtained by exploiting the symmetry of the system and often help to simplify the computations considerably. In order to facilitate their use in algebraic and numerical computations, here we provide a set of Maple procedures which generates these functions by means of projection operators, both within the nonrelativistic and relativistic theory....

Title of program: BETHE
Catalogue Id: ADUH_v2_0 [ADVU]

Nature of problem
Molecular and solid-state quantum computations can be simplified considerably if the symmetry of the systems with respect to the rotation and inversion of the coordinates is taken into account. To exploit such symmetries, however, symmetry-adapted basis functions need to be constructed instead of using -- as usual -- the atomic orbitals as the (one-particle) basis. These so-called symmetry orbitals are invariant with respect to the symmetry operations of the group and are different for the point ...

Versions of this program held in the CPC repository in Mendeley Data
ADUH_v1_0; BETHE.; 10.1016/j.cpc.2004.06.088
ADUH_v2_0; BETHE; 10.1016/j.cpc.2005.03.112
ADUH_v3_0; BETHE; 10.1016/j.cpc.2006.01.001

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
对称适配分子基函数在分子的电子结构计算以及簇的计算中得到了广泛的应用。通过利用系统的对称性，这些函数通常能显著简化计算过程。为了便于其在代数和数值计算中的应用，本文提供了一套Maple过程，通过投影算子生成这些函数，既适用于非相对论理论，也适用于相对论理论。

程序名称：BETHE
目录编号：ADUH_v2_0 [ADVU]

问题性质
在考虑坐标旋转和反转对称性的情况下，分子和固态量子计算可以大大简化。然而，为了利用这种对称性，需要构建对称适配基函数，而不是像通常那样使用原子轨道作为（单粒子）基函数。这些所谓的对称轨道对群的操作保持不变，并且对于不同的点群而言是不同的。

CPC存储库中Mendeley数据中持有的此程序版本
ADUH_v1_0; BETHE.; 10.1016/j.cpc.2004.06.088
ADUH_v2_0; BETHE; 10.1016/j.cpc.2005.03.112
ADUH_v3_0; BETHE; 10.1016/j.cpc.2006.01.001

本程序已从贝尔法斯特女王大学（1969-2018）所持有的CPC程序库中导入。