Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

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Title

Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

© 2016 Author(s). This work describes the benchmarking of a vibrational configuration interaction (VCI) algorithm that combines the favourable computational scaling of VPT2 with the algorithmic robustness of VCI, in which VCI basis states are selected according to the magnitude of their contribution to the VPT2 energy, for the ground state and fundamental excited states. Particularly novel aspects of this work include: expanding the potential to 6th order in normal mode coordinates, using a d...

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Format

Research paper

Research format

Journal article

Date created

2016

Creator

Crittenden, Deborah / Sibaev, Marat

URL

https://hdl.handle.net/10092/105262

Related subjects

Science & Technology / Physical Sciences / Chemistry, Physical / Physics, Atomic, Molecular & Chemical / Chemistry / Physics / CONSISTENT-FIELD CALCULATIONS / POTENTIAL-ENERGY SURFACES / QUARTIC FORCE-FIELD / POLYATOMIC-MOLECULES / ROVIBRATIONAL ENERGIES / SPECTRA / SYSTEMS / SPECTROSCOPY / CODE / APPROXIMATION / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry

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You can learn more about the rights status of this item at: http://hdl.handle.net/10092/17651

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