Capturing static and dynamic correlation with ΔNO-MP2 and ΔNO-CCSD
Open Access
- 2 January 2020
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 152 (1), 014101
- https://doi.org/10.1063/1.5140669
Abstract
The ΔNO method for static correlation is combined with second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions are adapted from finite-temperature CCSD, which includes orbital occupancies and vacancies, and expanded orbital summations. Correlation is partitioned with the aid of damping factors incorporated into the MP2 and CCSD residual equations. Potential energy curves for a selection of diatomics are in good agreement with extrapolated full configuration interaction results and on par with conventional multireference approaches.Keywords
Funding Information
- Natural Sciences and Engineering Research Council of Canada
This publication has 83 references indexed in Scilit:
- Towards a formal definition of static and dynamic electronic correlationsPhysical Chemistry Chemical Physics, 2017
- A cumulant functional for static and dynamic correlationThe Journal of Chemical Physics, 2016
- Separation of dynamic and nondynamic correlationPhysical Chemistry Chemical Physics, 2016
- Extended Møller-Plesset perturbation theory for dynamical and static correlationsThe Journal of Chemical Physics, 2014
- Optimal Composition of Atomic Orbital Basis Sets for Recovering Static Correlation EnergiesThe Journal of Physical Chemistry A, 2014
- A Hierarchy of Static Correlation ModelsThe Journal of Physical Chemistry A, 2013
- Density functionals for static, dynamical, and strong correlationThe Journal of Chemical Physics, 2013
- Density functional theory: coverage of dynamic and non-dynamic electron correlation effectsMolecular Physics, 2001
- Left-right correlation energyMolecular Physics, 2001
- Dynamical and Nondynamical CorrelationThe Journal of Physical Chemistry, 1996