Interference-Corrected Explicitly-Correlated Second-Order Perturbation Theory

Interference-Corrected Explicitly-Correlated Second-Order Perturbation Theory

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Konstantinos D. Vogiatzis presents a new approximate coupled-cluster scheme which estimates the coupled-cluster singles-and-doubles with perturbative triples (CCSD(T)) energy at the ba sis set limit. The CCSD(T) method is considered nowadays as the gold standard of modern electronic structure theory. The major limitations of the method are the large computational time and computer resources needed for obtaining high accuracy. In the new method presented by Vogiatzis, this drawback is eliminated by adding terms obtained from the interference-corrected explicitly-correlated second-order perturba...