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EnglishWe present an adaptive density-guided approach for the construction of Born-Oppenheimer potential energy surfaces (PES) in rectilinear normal coordinates for use in vibrational structure calculations. The procedure uses one-mode densities from vibrational structure calculations for a dynamic sampling of PESs. The implementation of the procedure is described and the accuracy and versatility of the method is tested for a selection of model potentials, water, difluoromethane and pyrimidine. The test calculations illustrate the advantage of local basis sets over harmonic oscillator basis sets in some important aspects of our procedure.
| Titolo: | An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules | |
| Autori: | ||
| Data di pubblicazione: | 2009 | |
| Rivista: | ||
| Abstract: | We present an adaptive density-guided approach for the construction of Born-Oppenheimer potential energy surfaces (PES) in rectilinear normal coordinates for use in vibrational structure calculations. The procedure uses one-mode densities from vibrational structure calculations for a dynamic sampling of PESs. The implementation of the procedure is described and the accuracy and versatility of the method is tested for a selection of model potentials, water, difluoromethane and pyrimidine. The test calculations illustrate the advantage of local basis sets over harmonic oscillator basis sets in some important aspects of our procedure. | |
| Handle: | http://hdl.handle.net/11368/2870421 | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1007/s00214-009-0532-1 | |
| Appare nelle tipologie: | 1.1 Articolo in Rivista |