Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry
The authors present a new computational scheme to perform accurate and fast direct correlation-corrected vibrational self-consistent field (CC-VSCF) computations for a selected number of vibrational modes, which is aimed at predicting a few vibrations in large molecular systems. The method is based on a systematic selection of vibrational mode-mode coupling terms, leading to the direct ab initio construction of a sparse potential energy surface. The computational scaling of the CC-VSCF computation on the generated surface is then further reduced by using a screening procedure for the correlation- correction contributions. The proposed method is applied to the computation of the OH-stretch frequency of five aliphatic alcohols. The authors investigate the influence of different pseudopotential and all-electron basis sets on the quality of the correlated potential energy surfaces computed and on the OH-stretch frequencies calculated for each surface. With the help of these test systems, the authors show that their method offers a computational scaling that is two orders of magnitude lower than a standard CC-VSCF method and that it is of equal accuracy. © 2006 American Institute of Physics.
Benoit, D. M. (2006). Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm. The Journal of chemical physics, 125(24), Article 244110. https://doi.org/10.1063/1.2423006
Journal Article Type | Article |
---|---|
Publication Date | Dec 1, 2006 |
Deposit Date | Nov 21, 2019 |
Publicly Available Date | Nov 21, 2019 |
Journal | Journal of Chemical Physics |
Print ISSN | 0021-9606 |
Publisher | American Institute of Physics |
Peer Reviewed | Peer Reviewed |
Volume | 125 |
Issue | 24 |
Article Number | 244110 |
DOI | https://doi.org/10.1063/1.2423006 |
Public URL | https://hull-repository.worktribe.com/output/516672 |
Contract Date | Nov 21, 2019 |
Published article
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© 2006 American Institute of Physics
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