Published March 1989 | Version v1
Journal article

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

  • 1. Politechnika Wroclawska (Poland). Inst. Chemii Organicznej i Fizycznej
  • 2. Medizinische Univ. Luebeck (Germany, F.R.). Inst. fuer Physik

Description

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 with these programs. (orig.)

Additional details

Additional titles

Augmented title (English)
CAMM

Publishing Information

Journal Title
Computer Physics Communications
Journal Volume
52
Journal Issue
3
Series
Comput. Phys. Commun.
Journal Page Range
397-408
ISSN
0010-4655
CODEN
CPHCB

INIS

Country of Publication
Netherlands
Country of Input or Organization
Netherlands
INIS RN
20057997
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Resource subtype / Literary indicator
Computer Program Description
Descriptors DEI
ATOMIC MODELS; ATOMS; C CODES; CHARGE DENSITY; COMPUTER CALCULATIONS; COMPUTER PROGRAM DOCUMENTATION; DEC COMPUTERS; EIGENFUNCTIONS; ELECTRIC MOMENTS; ELECTRON DENSITY; ELECTRONIC STRUCTURE; FORTRAN; LCAO METHOD; MOLECULES
Descriptors DEC
COMPUTER CODES; COMPUTERS; FUNCTIONS; MATHEMATICAL MODELS; PROGRAMMING LANGUAGES

Optional Information

Notes
VAX 11/750; Fortran 77.