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, cilt.113, ss.8712-8723, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 113 Konu: 30
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1021/jp9035315
  • Dergi Adı: JOURNAL OF PHYSICAL CHEMISTRY A
  • Sayfa Sayıları: ss.8712-8723

Özet

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.