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• W1967564959 abstract "A fast algorithm of vibrational second-order Moller-Plesset perturbation theory is proposed, enabling a substantial reduction in the number of vibrational self-consistent-field (VSCF) configurations that need to be summed in the calculations. Important configurations are identified a priori by assuming that a reference VSCF wave function is approximated well by harmonic oscillator wave functions and that fifth- and higher-order anharmonicities are negligible. The proposed scheme has reduced the number of VSCF configurations by more than 100 times for formaldehyde, ethylene, and furazan with an error in computed frequencies being not more than a few cm(-1)." @default.
• W1967564959 created "2016-06-24" @default.
• W1967564959 creator A5041373282 @default.
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• W1967564959 date "2007-07-19" @default.
• W1967564959 modified "2023-09-30" @default.
• W1967564959 title "Efficient configuration selection scheme for vibrational second-order perturbation theory" @default.
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• W1967564959 doi "https://doi.org/10.1063/1.2748774" @default.
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