Large-Scale ab Initio Quantum Chemical Calculations on Biological Systems
β Scribed by Friesner, Richard A.; Dunietz, Barry D.
- Book ID
- 121078839
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 155 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0001-4842
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## Abstract We have explored two areas of approximately rigorous calculations for computing nonempirical wave functions for heavy and/or large molecules orders of magnitude faster than with conventional __ab__β__initio__ methods but with the same chemical accuracy. First, we have developed and use
A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system