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Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient

✍ 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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πŸ“œ SIMILAR VOLUMES


Analytical energy gradients with respect
✍ Kenro Hashimoto; Yoshihiro Osamura πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 474 KB

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

Energy gradients in combined fragment mo
✍ Hui Li; Dmitri G. Fedorov; Takeshi Nagata; Kazuo Kitaura; Jan H. Jensen; Mark S. πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 440 KB

## 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