Published March 1989
| Version v1
Journal article
Cumulative atomic multipole moments and point charge models describing molecular charge distribution
Creators
- 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.