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Issue 19, 2012
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Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations

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Abstract

We enhance the recently proposed Optimized-orbital Quasi-Variational Coupled Cluster Doubles (OQVCCD) method for the calculation of ground-state molecular electronic structure by augmenting it with the standard perturbative (T) correction for the effects of connected triple excitations. We demonstrate the OQVCCD(T) ansatz to be outstandingly robust and accurate in the description of the breaking of the triple bond in diatomic nitrogen, N2, where traditional CCSD and CCSD(T) completely fail, yet with a computational cost that is nearly the same as that of CCSD(T). This result provides insight into the failure of CCSD(T) and related methods and how it may be overcome.

Graphical abstract: Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations

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Article information


Submitted
05 Mar 2012
Accepted
26 Mar 2012
First published
27 Mar 2012

Phys. Chem. Chem. Phys., 2012,14, 6729-6732
Article type
Communication

Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations

J. B. Robinson and P. J. Knowles, Phys. Chem. Chem. Phys., 2012, 14, 6729 DOI: 10.1039/C2CP40698E

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