Pseudopotential matrix elements in the Gaussian basis

Published: 02-07-1981| Version 1 | DOI: 10.17632/f7jhfkbykd.1
M. Kolář


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)