Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
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 …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
The method of moments of coupled-cluster equations and the renormalized CCSD [T], CCSD (T), CCSD (TQ), and CCSDT (Q) approaches
K Kowalski, P Piecuch - The Journal of Chemical Physics, 2000 - pubs.aip.org
This paper is the first in a series of papers on the new approach to the many-electron
correlation problem, termed the method of moments of coupled-cluster equations (MMCC). A …
correlation problem, termed the method of moments of coupled-cluster equations (MMCC). A …
Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on and twisted ethylene
J Pittner, P Nachtigall, P Čársky, J Mášik… - The Journal of chemical …, 1999 - pubs.aip.org
Recently developed single-root multireference Brillouin–Wigner coupled-cluster (MR
BWCC) theory, which belongs to a broad family of state-selective multireference coupled …
BWCC) theory, which belongs to a broad family of state-selective multireference coupled …
Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule
P Piecuch, SA Kucharski, V Špirko - The Journal of chemical physics, 1999 - pubs.aip.org
The recently proposed, single-reference, coupled-cluster (CC) methods with singly, doubly,
and triply excited clusters, in which triexcited clusters T 3 are restricted to internal and semi …
and triply excited clusters, in which triexcited clusters T 3 are restricted to internal and semi …
Intermediate Hamiltonian formulation of the valence-universal coupled-cluster method for atoms
L Meissner, P Malinowski - Physical Review A, 2000 - APS
A formulation of the valence-universal coupled-cluster (VU-CC) method for atoms is
presented. The method is based on Lindgren's normal-ordered exponential expansion, in …
presented. The method is based on Lindgren's normal-ordered exponential expansion, in …
Brueckner based generalized coupled cluster theory: Implicit inclusion of higher excitation effects
M Nooijen, V Lotrich - The Journal of Chemical Physics, 2000 - pubs.aip.org
A generalization of the single reference Coupled Cluster parameterization for the ground
state wave function is proposed that includes substitution operators that annihilate the …
state wave function is proposed that includes substitution operators that annihilate the …
Perturbatively selected CI as an optimal source for externally corrected CCSD
G Peris, J Planelles, JP Malrieu… - The Journal of chemical …, 1999 - pubs.aip.org
Perturbatively selected configuration interaction PSCI is used as a source of higher than pair
clusters in the externally corrected coupled cluster method with singles and doubles …
clusters in the externally corrected coupled cluster method with singles and doubles …
State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods: dissociation of the N2 molecule
A comprehensive comparison of different quantum-chemical methods applied to calculate
the N2 ground state potential energy curve is presented. In the comparison we highlight the …
the N2 ground state potential energy curve is presented. In the comparison we highlight the …
Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization
US Mahapatra, S Chattopadhyay - The Journal of Chemical Physics, 2011 - pubs.aip.org
The complete model space (CAS) based “genuine” single root multireference (MR) coupled
cluster (sr-MRCC) method [Mahapatra and Chattopadhyay, J. Chem. Phys. 133, 074102 …
cluster (sr-MRCC) method [Mahapatra and Chattopadhyay, J. Chem. Phys. 133, 074102 …
General-model-space state-universal coupled-cluster method: excitation energies of water
X Li, J Paldus - Molecular Physics, 2006 - Taylor & Francis
A recently developed multireference (MR), general-model-space (GMS), state-universal
(SU) coupled-cluster (CC) method [J. Chem. Phys. 119, 5320 (2003)] in its extended form …
(SU) coupled-cluster (CC) method [J. Chem. Phys. 119, 5320 (2003)] in its extended form …