In a recent study of FNOs, it was found that the second-order Meller-Plesset (MP2) level of theory signitkantly overestimated the N-F bond length, the geometrical parameter most sensitive to the effects ofbasis set and electron correlation. We obtain more accurate structures using Pople split-valenc
The use of symmetry in direct Møller-Plesset second-order calculations
✍ Scribed by Christopher W. Murray; Jamie S. Andrews; Roger D. Amos
- Publisher
- Springer
- Year
- 1993
- Tongue
- English
- Weight
- 373 KB
- Volume
- 86
- Category
- Article
- ISSN
- 1432-2234
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The QED-MP2 model based on the quasi-energy derivative method in the second-order Moller-Plesset perturbation theory is formulated, and frequency-dependent (dynamic) polarizabilities [a(-w; o~)] for H20 and NH3 are calculated. Dynamic polarizabilities obtained for HzO agree with experimental values.
## Abstract A two‐level hierarchical parallelization scheme including the second‐order Møller–Plesset perturbation (MP2) theory in the divide‐and‐conquer method is presented. The scheme is a combination of coarse‐grain parallelization assigning each subsystem to a group of processors, with fine‐gra
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