Cumulative atomic multipole moments and point charge models describing molecular charge distribution

Published: 01-01-1989| Version 1 | DOI: 10.17632/c7ph5rrfvb.1
Andrzej Sawaryn,
W.Andrzej Sokalski


Abstract The program for decomposition of a molecular charge distributions into the sets of cumulative atomic multipole moments (CAMM) up to hexadecapole moment is presented. Additionally decomposition of all atomic multipole moments into sets of point charges can be done reproducing simultaneously all atomic and molecular multipole moments up to quadrupole. The program follows the convention used in GAUSSIAN-82/GAUSSIAN-86 ab initio programs and can be used for further analysis of results obtained wi... Title of program: CAMM Catalogue Id: ABFV_v1_0 Nature of problem Decompostion of molecular multipole moments calculated in ab initio LCAO SCF, CISD or MBPT methods into atomic contributions in order to obtain higher resolution data on molecular charge distribution supplementing Mulliken population analysis and considerably improving convergence of multipole expansion in calculation of molecular electrostatic potentials, electric fields, etc. Versions of this program held in the CPC repository in Mendeley Data ABFV_v1_0; CAMM; 10.1016/0010-4655(89)90114-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)