The PyPES library of high quality semi-global potential energy surfaces

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Title

The PyPES library of high quality semi-global potential energy surfaces

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

In this article, we present a Python‐based library of high quality semi‐global potential energy surfaces for 50 polyatomic molecules with up to six atoms. We anticipate that these surfaces will find widespread application in the testing of new potential energy surface construction algorithms and nuclear ro‐vibrational structure theories. To this end, we provide the ability to generate the energy derivatives required for Taylor series expansions to sixth order about any point on the potential ...

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Format

Research paper

Research format

Journal article

Date created

2015

Creator

Sibaev, Marat / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105268

Related subjects

Science & Technology / Physical Sciences / Chemistry, Multidisciplinary / Chemistry / analytic potential energy surface / coordinate transformation / force field / internal coordinates / Cartesian derivatives / normal mode / ANHARMONIC-FORCE FIELDS / AB-INITIO CALCULATION / DEGENERATE PERTURBATION-THEORY / COUPLED-CLUSTER CALCULATIONS / VIBRATIONAL STRUCTURE-THEORY / DIPOLE-MOMENT FUNCTIONS / SELF-CONSISTENT-FIELD / SPECTROSCOPIC CONSTANTS / HARMONIC APPROXIMATION / DYNAMICS SIMULATIONS / Physical Chemistry (incl. Structural) / Theoretical and Computational Chemistry / Nanotechnology / Information and computing sciences / Applied computing / Applications in physical sciences / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Analytical chemistry / Analytical spectrometry / Theoretical quantum chemistry

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