Optimal Composition of Atomic Orbital Basis Sets for Recovering Static Correlation Energies

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Title

Optimal Composition of Atomic Orbital Basis Sets for Recovering Static Correlation Energies

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

Static correlation energies (Estat) are calculated in a range of basis sets for a chemically diverse collection of atoms and molecules. The reliability of a basis set in capturing Estat is assessed according to the following: mean and maximum absolute deviations from near-exact E stat estimates, monotonic convergence to the complete basis set limit, and ability to capture Estat accurately independent of changes in geometry, molecular size, and electronic configuration. Within the polarization...

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Format

Research paper

Research format

Journal article

Date created

2014

Creator

Wallace, Andrew James / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105275

Related subjects

Science & Technology / Physical Sciences / Chemistry, Physical / Physics, Atomic, Molecular & Chemical / Chemistry / Physics / CHEMISTRY, PHYSICAL / PHYSICS, ATOMIC, MOLECULAR & CHEMICAL / GAUSSIAN-BASIS SETS / MOLECULAR ELECTRONIC WAVEFUNCTIONS / CLUSTER DOUBLES MODEL / CONSISTENT BASIS-SETS / HARTREE-FOCK LIMIT / CONFIGURATION-INTERACTION / WAVE-FUNCTIONS / NONDYNAMIC CORRELATION / EXPANSIONS / ELEMENTS / dynamic / complete basis set limit / polarisation / split-valence / Atomic, Molecular, Nuclear, Particle and Plasma Physics / Physical Chemistry (incl. Structural) / Theoretical and Computational Chemistry / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry

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