A program to introduce local symmetry in AB-initio computations of molecules: IBMOL-7

Published: 1 January 1980| Version 1 | DOI: 10.17632/svvr8bdwsj.1
Emanuele Ortoleva, Giorgio Castiglione, Enrico Clementi


Title of program: IBMOL-7 Catalogue Id: ACYY_v1_0 Nature of problem In ab initio computations on large molecules many two-electron multi- centre integrals can be saved when groups of centres repeat in the molecule. A program is made to automatically detect and exploit such repetitions without using point group symmetry. Versions of this program held in the CPC repository in Mendeley Data ACYY_v1_0; IBMOL-7; 10.1016/0010-4655(80)90088-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics