A program to test basis sets for quantum calculations with the option to include effective core potentials

Published: 1 January 1991| Version 1 | DOI: 10.17632/d38r25jdny.1
L. Fernandez Pacios


Abstract A computer program to determine orbital properties over STO or GTO basis functions is described. An option is provided to include ab initio analytical effective core potentials and thus check the more suitable valence-only basis set. Without performing complete atomic or molecular calculations, the program gives useful information on the quality of a given basis set, with special emphasis on properties other than energies, as for example 〈r^m 〉 integrals and charges integrated over selected r... Title of program: INTAMON Catalogue Id: ACBO_v1_0 Nature of problem Orbital atomic kinetic and nuclear attraction energies, <r^m> values m= -2,-1,1,2,3, and integrated charges over selected radial intervals, may serve as useful information on the quality of a given basis set, especially when compared to the corresponding values calculated for the extended Clementi-Roetti atomic functions. This program computes these and other properties for STO or GTO basis functions. An Effective Core Potential (ECP) to represent the atomic core and carry out valence-only ab i ... Versions of this program held in the CPC repository in Mendeley Data ACBO_v1_0; INTAMON; 10.1016/0010-4655(91)90025-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics