Direct vibrational self-consistent field method: Applications to H2O and H2CO
نویسندگان
چکیده
منابع مشابه
Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications
A new algorithm for computing anharmonic vibrational states for polyatomic molecules is proposed. The algorithm starts with the vibrational self-consistent field ~VSCF! method and uses degenerate perturbation theory to correct for effects of correlation between different vibrational modes. The algorithm is developed in a version that computes the anharmonic vibrational spectroscopy directly fro...
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These notes describe the multiconfigurational self-consistent-field (MCSCF) method, which is a general approach for describing chemical systems in which a single electron configuration is no longer an adequate description of the electronic structure. This commonly happens in reactions that break or form chemical bonds, diradicals, and metals of the first transition row. A single-determinant, re...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2000
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.481881