화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.30, 8712-8723, 2009
Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations
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.