Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

Date

2009-07-30

Author

Sparta, Manuel
Hoyvik, Ida-Marie
Toffolı, Danıele
Christiansen, Ove

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A multiresolution procedure to construct potential energy surfaces (PESs) for use in vibrational structure calculations is developed in the framework of the adaptive density-guided approach. The implementation of the method allows the construction of hybrid PESs with different mode-coupling terms calculated with a variety of combinations of electronic structure methods and basis sets. Furthermore, the procedure allows the construction of hybrid PESs that incorporate a variety of contributions and corrections to the electronic energy, such as infinite basis set extrapolation and core correlation effects. A full account of the procedure is given together with a rather large set of benchmark calculations on a set of 20 small molecules, from diatomics to tetratomics.

Subject Keywords

Physical and Theoretical Chemistry

URI

https://hdl.handle.net/11511/57094

Journal

JOURNAL OF PHYSICAL CHEMISTRY A

DOI

https://doi.org/10.1021/jp9035315

Collections

Department of Chemistry, Article

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Citation Formats

M. Sparta, I.-M. Hoyvik, D. Toffolı, and O. Christiansen, “Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations,” JOURNAL OF PHYSICAL CHEMISTRY A, pp. 8712–8723, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57094.