Multiconfiguration self-consistent field and multireference configuration interaction methods and applications

PG Szalay, T Muller, G Gidofalvi, H Lischka… - Chemical …, 2012 - ACS Publications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches

P Piecuch, K Kowalski, ISO Pimienta… - … Reviews in Physical …, 2002 - Taylor & Francis
The recently developed new approach to the many-electron correlation problem in atoms
and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC) …

Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI

PG Szalay, RJ Bartlett - Chemical physics letters, 1993 - Elsevier
An extension of the earlier multi-reference linearized coupled-cluster method to include
quadratic EPV terms in an averaged way is presented. The resulting functional is …

A critical assessment of coupled cluster method in quantum chemistry

J Paldus, X Li - Advances in Chemical Physics, 1999 - books.google.com
Abstract I. Introduction A. Historical Outline B. Scope of the Review II. Methodology A. Basic
Notation: Second vs. First Quantization B. Many-Body Perturbation Theory (MBPT): Origins …

A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism

P Piecuch, N Oliphant, L Adamowicz - The Journal of chemical physics, 1993 - pubs.aip.org
A new state-selective multireference (MR) coupled-cluster (CC) method exploiting the single-
reference (SR) particle-hole formalism'is described. It is an extension of a simple two …

The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt

K Kowalski, P Piecuch - The Journal of Chemical Physics, 2001 - pubs.aip.org
The full version of the equation-of-motion coupled-cluster (EOMCC) method with all singles
and doubles, and a selected set of triples defined through active orbitals (EOMCCSDt) has …

Application of Hilbert-space coupled-cluster theory to simple ( model systems: Planar models

J Paldus, P Piecuch, L Pylypow, B Jeziorski - Physical Review A, 1993 - APS
The recently developed explicit formalism of orthogonally-spin-adapted, Hilbert-space (or
state-universal), multireference (MR), coupled-cluster (CC) theory, exploiting the model …

A general state-selective multireference coupled-cluster algorithm

M Kállay, PG Szalay, PR Surján - The Journal of chemical physics, 2002 - pubs.aip.org
A state-selective multireference coupled-cluster algorithm is presented which is capable of
describing single, double (or higher) excitations from an arbitrary complete model space …

A state-specific multi-reference coupled cluster formalism with molecular applications

US Mahapatra, B Datta, D Mukherjee - Molecular Physics, 1998 - Taylor & Francis
We present in this paper a state-specific coupled cluster method based on a reference
function composed of determinants spanning a complete active space (CAS). The method …

The history and evolution of configuration interaction

I Shavitt - Molecular Physics, 1998 - Taylor & Francis
The configuration interaction (CI) method dates back to the earliest days of quantum
mechanics, and is the most straightforward and versatile approach for dealing with electron …