A parallel distributed implementation of the second-order Mdler-Plesset perturbation theory method, widely used in quantum chemistry, is presented. Parallelization strategy and performance for the HONDO quantum chemistry program running on a network of Unix computers are also discussed. Superlinear
The effect of correlation energy (MP2) on computed vibrational frequencies
β Scribed by D. Michalska; B. Hess; Andes Jr.; L. J. Schaad
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 380 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
The approximate 'resolution of the identity' second-order many-body perturbation theory method (RI-MP2) recently introduced by Feyereisen, Fitzgerald and Komornicki utilizes a combination of two-and three-center integrals to approximate the usual four-center two-electron repulsion integrals. Like th
The single-ion effect on rhe intramolecular vibrational frequencies of water has been calculated from a molecular dvnamics simulation of a 1.1 molal aqueous Car& solurion.
Compansons of m-plane iund3mental viirauonal frequcnnes of cis and trans isomers of various stable molecules have been made. It is concluded that a relationship exists wtich permns the predlction of the fundamental frequencies of one s~acs (enher C1,, or C& ii Ihe specuum of the mnespondmg species o