Abstract
The hierarchical expansion of the kinetic energy (HEKE) operator in curvilinear coordinates presented recently (Strobusch and Scheurer, J. Chem. Phys. 2011a, 135, 124102; Strobusch and Scheurer, J. Chem. Phys. 2011b, 135, 144101) relies on a many-body expansion of the metric tensor. It is shown how this expansion can be adapted to a specific system. An analytic formula is derived, which yields an estimate of the impact of a certain expansion term on the spectrum. In combination with the hierarchical structure of the many-body expansion and interpolation techniques, the memory consumption and evaluation time of the HEKE operator as well as the computational costs for subsequent vibrational self-consistent field and vibrational configuration interaction calculations are reduced significantly, which is demonstrated by studies on two small test systems H2O2 and formaldehyde (H2CO).
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.