## Abstract The quasiβdegenerate multireference secondβorder perturbation theory (MRMP2) routines in the GAMESS suite of program codes have been parallelized using a distributed data interface (DDI). Two typical kinds of molecules were chosen for examination of parallelization speedup using one to
Multireference Calculation of the Photodissociation of Benzyl Chloride
β Scribed by Jun Cao; Ya-Jun Liu; Wei-Hai Fang
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 104 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0256-7660
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π SIMILAR VOLUMES
CNDOj2 approximate molecular orbital calculr?tions \wre performed on the ground and escited states of acetone. A possible reaction pathway for the photodissociation was invest$ated by cakulating the energy of the 'rw\* state as a function of the carbon-carbon internuclear distance. The results sugge
Large CAS SCF and multireference CCI calculations have been performed on CH 4 to determine the bond distance, the C-H bond dissociation energy and the atomization energy. The best calculated dissocmtion energies are in excellent agreement with experiments with relative errors of 2% and less, but the
The reactions between benzyl chLoride and radical anions derived from anthracene and 9, lOdiphenylanthracene were studied by cyclic voltammetry and controlled-potential electrolysea in NJVdimethylformamide solutions, for several concentrations of the aromatic hydrocarbons. The controlledpotential el