Intracule Functional Models. IV. Basis set effects

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Title

Intracule Functional Models. IV. Basis set effects

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University of Canterbury Library

Collection

UC Research Repository

Description

We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G (d,p), 6-311++G (3d,3p), and 6-311++G (3df,3pd) basis sets as well as the nonpolarized part of Dunning's cc-pV5Z basis. We find that the basis set effects on the intracules are small and that correlation energies from the dot intracule ansatz are remarkably insensitive to the basis se...

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Format

Research paper

Research format

Journal article

Date created

2009

Creator

Pearson JK / Gill PMW / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105237

Related subjects

Physical Sciences / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry / Physical sciences / Atomic, molecular and optical physics / Atomic and molecular physics

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