Linear-scaling self-consistent field methods for large molecules
✍ Scribed by Kussmann, Jörg; Beer, Matthias; Ochsenfeld, Christian
- Book ID
- 120582702
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2013
- Tongue
- English
- Weight
- 407 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1759-0876
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📜 SIMILAR VOLUMES
A recently developed, general computer program that performs vibrational self-consistent field (VSCF) calculations for large molecules is described. The program, which we refer to as VSCF-95, requires as its only input a force field in mass-scaled normal coordinates. Currently, it is limited to a ma
The availability of massively parallel computers with high computation rates but limited memory and input/output bandwidth prompts the reevaluation of appropriate solution schemes for the self-consistent field (SCF) equations. Several algorithms are considered which exhibit between linear and quadra