A Hierarchy of Static Correlation Models

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Title

A Hierarchy of Static Correlation Models

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

It is commonly accepted in the scientific literature that the static correlation energy, Estat, of a system can be defined as the exact correlation energy of its valence electrons in a minimal basis. Unfortunately, the computational cost of calculating the exact correlation energy within a fully optimized minimal basis grows exponentially with system size, making such calculations intractable for all but the smallest systems. However, analogous to single-reference methods, it is possible to s...

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Format

Research paper

Research format

Journal article

Date created

2013

Creator

Crittenden, Deborah

URL

https://hdl.handle.net/10092/105277

Related subjects

Science & Technology / Physical Sciences / Chemistry, Physical / Physics, Atomic, Molecular & Chemical / Chemistry / Physics / CHEMISTRY, PHYSICAL / PHYSICS, ATOMIC, MOLECULAR & CHEMICAL / MOLECULAR ELECTRONIC WAVEFUNCTIONS / POLARIZED ATOMIC ORBITALS / DENSITY-FUNCTIONAL THEORY / CLUSTER WAVE-FUNCTIONS / HARTREE-FOCK THEORY / NONDYNAMIC CORRELATION / CORRELATION-ENERGY / THERMOCHEMICAL KINETICS / GAUSSIAN EXPANSIONS / BRUECKNER ORBITALS / electron correlation / static / dynamic / hierarchy / approximations / valence orbital optimized coupled cluster doubles / complete active space self-consistent field theory / full configuration interaction / atomic minimal basis / molecular minimal basis / 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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