Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations

Manuel Sparta; Ida-Marie Høyvik; Daniele Toffoli; Ove Christiansen

doi:10.1021/jp9035315

Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations

J Phys Chem A. 2009 Jul 30;113(30):8712-23. doi: 10.1021/jp9035315.

Authors

Manuel Sparta¹, Ida-Marie Høyvik, Daniele Toffoli, Ove Christiansen

Affiliation

¹ Department of Chemistry, The Lundbeck Foundation Center for Theoretical Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark.

PMID: 19583195
DOI: 10.1021/jp9035315

Abstract

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.