期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3212884
关键词
HF calculations; perturbation theory
资金
- Japan Society for the Promotion of Science (JSPS) [P08348]
- Karlsruhe House of Young Scientists (KHYS)
We formulated and implemented explicitly correlated second-order Moller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of the cusp conditions. For this purpose the geminal basis was augmented by spin-flipped functions. Numerical tests for the correlation energies of several open shell systems have shown faster convergence toward the complete basis set limit when the spin-flipped geminals are included. We also performed benchmark calculations of atomization energies for a set of 16 molecules.
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