Geoffrey A. Lawrance. Includes Bibliographical References And Index.
A computer program to determine the molecular point group and the symmetry adapted orbitals
โ Scribed by Claude Leforestier; Olivier Kahn
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 521 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0097-8485
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract A procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Sever
BASIC program is described which, upon the input of raw data from an experiment comparing several treatment groups to a control, will output group parameters (mean, SEM), test for outliers in each group (maximum normalized residual test), and examine the homogeneity of variance (Bartlett's test). Su
Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un