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- W2079390610 abstract "Second-order corrections to the restricted active space configuration interaction (RASCI) with the hole and particle truncation of the excitation operator are developed. Theoretically, the computational cost of the implemented perturbative approach, abbreviated as RASCI(2), grows like its single reference counterpart in MP2. Two different forms of RASCI(2) have been explored, that is the generalized Davidson-Kapuy and the Epstein-Nesbet partitions of the Hamiltonian. The preliminary results indicate that the use of energy level shift of a few tenths of a Hartree might systematically improve the accuracy of the RASCI(2) energies. The method has been tested in the computation of the ground state energy profiles along the dissociation of the hydrogen fluoride and N2 molecules, the computation of correlation energy in the G2/97 molecular test set, and in the computation of excitation energies to low-lying states in small organic molecules." @default.
- W2079390610 created "2016-06-24" @default.
- W2079390610 creator A5045130376 @default.
- W2079390610 date "2014-04-14" @default.
- W2079390610 modified "2023-09-24" @default.
- W2079390610 title "Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach" @default.
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- W2079390610 doi "https://doi.org/10.1063/1.4870638" @default.
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