title: Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations.
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.
authors: Department of Chemistry, The Lundbeck Foundation Center for Theoretical Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark.
authors: Manuel
authors: M
authors: Sparta
authors: Ida-Marie
authors: IM
authors: Høyvik
authors: Daniele
authors: D
authors: Toffoli
authors: Ove
authors: O
authors: Christiansen