We show that, by making use of the linked tensor objects inherent to the approach, Orbital-optimised Quasi-Variational Coupled Cluster Theory (OQVCCD) leads naturally to a computationally-trivial, rigorously extensive, and orbital-invariant renormalization of the standard (T) correction for the perturbative inclusion of the effects of connected triple excitations. The resulting prototype method, renormalized perturbative triple OQVCCD (R-OQVCCD(T)), is demonstrated to predict potential energy curves for single bond-breaking processes of significantly higher accuracy than OQVCCD with the standard perturbative triple-excitation correction (OQVCCD(T)) itself, and to be in good numerical correspondence with the existing renormalized (R-CCSD(T))...
We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles an...
To solve the relativistic bound-state problem one needs to systematically and simultaneously decoupl...
The CCSD, CCSD(T), and CR-CC(2,3) coupled cluster methods, combined with five triple-zeta basis sets...
We show that, by making use of the linked tensor objects inherent to the approach, Orbital-optimised...
Quasi-variational coupled-cluster methods are applied to a selection of diatomic molecules. The pote...
We enhance the recently proposed Optimized-orbital Quasi-Variational Coupled Cluster Doubles (OQVCCD...
We present further evidence that closed-shell single-reference coupled cluster theory can be used as...
The Quasi-Variational (QV) family of methods are a set of single-reference algorithms that can be us...
In this article we report an implementation of the perturbative triples correction to Mukherjee's st...
A local method based on orbital specific virtuals (OSVs) for calculating the perturbative triples co...
An alternative derivation of many-body perturbation theory (MBPT) has been given, where a coupled cl...
The coupled cluster method with single-, double-, and perturbative triple excitations [CCSD(T)] is c...
This thesis presents a new family of single-determinantal ab initio electronic structure models ide...
AbstractTo solve the relativistic bound-state problem one needs to systematically and simultaneously...
We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles an...
To solve the relativistic bound-state problem one needs to systematically and simultaneously decoupl...
The CCSD, CCSD(T), and CR-CC(2,3) coupled cluster methods, combined with five triple-zeta basis sets...
We show that, by making use of the linked tensor objects inherent to the approach, Orbital-optimised...
Quasi-variational coupled-cluster methods are applied to a selection of diatomic molecules. The pote...
We enhance the recently proposed Optimized-orbital Quasi-Variational Coupled Cluster Doubles (OQVCCD...
We present further evidence that closed-shell single-reference coupled cluster theory can be used as...
The Quasi-Variational (QV) family of methods are a set of single-reference algorithms that can be us...
In this article we report an implementation of the perturbative triples correction to Mukherjee's st...
A local method based on orbital specific virtuals (OSVs) for calculating the perturbative triples co...
An alternative derivation of many-body perturbation theory (MBPT) has been given, where a coupled cl...
The coupled cluster method with single-, double-, and perturbative triple excitations [CCSD(T)] is c...
This thesis presents a new family of single-determinantal ab initio electronic structure models ide...
AbstractTo solve the relativistic bound-state problem one needs to systematically and simultaneously...
We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles an...
To solve the relativistic bound-state problem one needs to systematically and simultaneously decoupl...
The CCSD, CCSD(T), and CR-CC(2,3) coupled cluster methods, combined with five triple-zeta basis sets...