Pseudopotential matrix elements in the Gaussian basis

Title of program: PSEPOT Catalogue Id: AAQL_v1_0 Nature of problem The incorporation of atomic pseudopotentials in the calculation of the electronic structure of molecules and larger complexes leads to a decrease in the size of the problem since in the frozen core approximation only valence electrons need to be considered. PSEPOT is a subprogram that computes matrix elements of atomic pseudopotentials occuring in the above mentioned calculations provided that both the pseudopotentials and the basis functions are expressed as linear combinations of different Gau ... Versions of this program held in the CPC repository in Mendeley Data aaql_v1_0; PSEPOT; 10.1016/0010-4655(81)90003-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)程序名称：PSEPOT 目录编号：AAQL_v1_0 问题本质 在分子及更大团簇的电子结构计算中引入原子赝势（atomic pseudopotentials）后，由于采用冻结芯近似（frozen core approximation）仅需考虑价电子，可有效缩减问题规模。PSEPOT是一款子程序，可针对前述计算中出现的原子赝势矩阵元进行求解，前提是赝势与基函数均可表示为不同Gau...的线性组合。 本程序在Mendeley数据的CPC存储库中的版本：aaql_v1_0; PSEPOT; 10.1016/0010-4655(81)90003-5 本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019）