Multilayer Formulation of the Fragment Molecular Orbital Method (FMO)
β Scribed by Fedorov, Dmitri G.; Ishida, Toyokazu; Kitaura, Kazuo
- Book ID
- 115449889
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 193 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
## Abstract The polarizable continuum model (PCM) for the description of solvent effects is combined with the fragment molecular orbital (FMO) method at several levels of theory, using a manyβbody expansion of the electron density and the corresponding electrostatic potential, thereby determining s
## Abstract Fragment Molecular Orbital basedβMolecular Dynamics (FMOβMD, Komeiji et al., Chem Phys Lett 2003, 372, 342) is an __ab initio__ MD method suitable for large molecular systems. Here, FMOβMD was implemented to conduct full quantum simulations of chemical reactions in explicit solvation. S
A two-level hierarchical scheme, generalized distributed data interface (GDDI), implemented into GAMESS is presented. Parallelization is accomplished first at the upper level by assigning computational tasks to groups. Then each group does parallelization at the lower level, by dividing its task int