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

Sparta M., Hoyvik I., Toffoli D., Christiansen O.

JOURNAL OF PHYSICAL CHEMISTRY A, vol.113, no.30, pp.8712-8723, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 113 Issue: 30
  • Publication Date: 2009
  • Doi Number: 10.1021/jp9035315
  • Journal Name: JOURNAL OF PHYSICAL CHEMISTRY A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.8712-8723
  • Middle East Technical University Affiliated: No

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.