Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient
β Scribed by Brorsen, Kurt R.; Minezawa, Noriyuki; Xu, Feng; Windus, Theresa L.; Gordon, Mark S.
- Book ID
- 115526710
- Publisher
- American Chemical Society
- Year
- 2012
- Tongue
- English
- Weight
- 544 KB
- Volume
- 8
- Category
- Article
- ISSN
- 1549-9618
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π SIMILAR VOLUMES
Analytic first derivatives of the electronic energy are used to obtain the optimum orbital exponents for molecular SCF wavefunctions. We have employed the McMurchie-Davidson formula, since the energy derivatives require evaluation of molecular integrals with high angular momenta. Optimized orbital e
## Abstract The analytic energy gradients for the combined fragment molecular orbital and polarizable continuum model (FMO/PCM) method are derived and implemented. Applications of FMO/PCM geometry optimization to polyalanine show that the structures obtained with the FMO/PCM method are very close t