Implementation of reaction field methods in quantum chemistry computer codes
✍ Scribed by A. H. De Vries; P. Th. Van Duijnen; A. H. Juffer; J. A. C. Rullmann; J. P. Dijkman; H. Merenga; B. T. Thole
- Publisher
- John Wiley and Sons
- Year
- 1995
- Tongue
- English
- Weight
- 57 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
In this article, which appeared in Volume 16(1), 37-55, a number of formulae contain errors. E9. (48) should read:
with n denoting the expansion center at which the N'th nucleus is located, and M, the dipole vector
📜 SIMILAR VOLUMES
The rate-limiting hydride shift step of the xylose isomerase catalytic reaction was studied with our fragment self-consistent field method designed for very large electronic systems. The method is based on a model partitioning the enzyme and the surrounding biophase into central, polarizable and non