International Journal of Molecular Sciences, Volume 3, Issue 5

The Coupled-cluster (CC) theory has emerged as the most accurate method to describe the electron correlation problem and thus the state-of-the-art electronic structure tool.[...]

A time dependent coupled cluster approach to the calculation of Resonance Raman excitation profiles on general anharmonic surfaces is presented. The vibrational wave functions on the ground electronic surface are obtained by the coupled cluster metho...

We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, which is preliminarily parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances. The extra part of the effec...

A new approach to the many-electron correlation problem, termed the method of moments of coupled-cluster equations (MMCC), is further developed and tested. The main idea of the MMCC theory is that of the noniterative energy corrections which, when ad...

Potential functions of the ground and low excited states of Al2 are calculated by the relativistic Fock-space coupled cluster method in the framework of the projected Dirac-Coulomb Hamiltonian. A moderate-size basis [16s11p3d3f/6s6p3d2f] is used. 3Πu...

We examine the possibility of introducing a new class of so called noniterative corrections to coupled cluster energies, based on the connected moments expansion (CMX). Approximate Coupled Cluster (CC) wave functions are used as reference states and...

An analysis of alternative expressions of the state–specific (SS) multi–reference (MR) coupled cluster (CC) wave functions is presented. The approach utilizes the CASSCF (complete active space self consistent field) wave function as the reference. It...

We have presented in this paper a new cluster Ansatz for the wave operator for open-shell and/or quasidegenerate states, which takes care of strong relaxation and correlation effects in a compact and efficient manner. This Ansatz allows contraction a...

In a previous paper, we have avoided an infinite order perturbation expansion and obtained a closed expression which consists of the second-order Møller-Plesset energy component together with a remainder term. The applicabilty of second-order many-bo...