Calculation of vibrational frequencies through a variational reduced-coupling approach
In this study, we present a new method to perform accurate and efficient vibrational configuration interaction computations for large molecular systems. We use the vibrational self-consistent field (VSCF) method to compute an initial description of the vibrational wave function of the system, combin...
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| Published in | The Journal of chemical physics Vol. 127; no. 16; p. 164118 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
28.10.2007
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| Online Access | Get more information |
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| Summary: | In this study, we present a new method to perform accurate and efficient vibrational configuration interaction computations for large molecular systems. We use the vibrational self-consistent field (VSCF) method to compute an initial description of the vibrational wave function of the system, combined with the single-to-all approach to compute a sparse potential energy surface at the chosen ab initio level of theory. A Davidson scheme is then used to diagonalize the Hamiltonian matrix built on the VSCF virtual basis. Our method is applied to the computation of the OH-stretch frequency of formic acid and benzoic acid to demonstrate the efficiency and accuracy of this new technique. |
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| ISSN: | 0021-9606 |
| DOI: | 10.1063/1.2798104 |