Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications
R Maitra, D Sinha, D Mukherjee - The Journal of Chemical Physics, 2012 - pubs.aip.org
We present the formulation and the implementation of a spin-free state-specific multi-
reference coupled cluster (SSMRCC) theory, realized via the unitary group adapted (UGA) …
reference coupled cluster (SSMRCC) theory, realized via the unitary group adapted (UGA) …
A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments
We present in this paper a comprehensive formulation of a spin-adapted size-extensive
state-specific multi-reference second-order perturbation theory (SA-SSMRPT2) as a tool for …
state-specific multi-reference second-order perturbation theory (SA-SSMRPT2) as a tool for …
Intermediate Hamiltonian Hilbert space coupled cluster method: Theory and pilot application
E Eliav, A Borschevsky… - … Journal of Quantum …, 2009 - Wiley Online Library
The intermediate Hamiltonian state universal (Hilbert‐space) coupled‐cluster method is
presented, using a formalism similar to that developed for the valence universal (Fock …
presented, using a formalism similar to that developed for the valence universal (Fock …
Development and applications of a unitary group adapted state specific multi-reference coupled cluster theory with internally contracted treatment of inactive double …
D Sinha, R Maitra, D Mukherjee - The Journal of Chemical Physics, 2012 - pubs.aip.org
Any multi-reference coupled cluster (MRCC) development based on the Jeziorski-Monkhorst
(JM) multi-exponential ansatz for the wave-operator Ω suffers from spin-contamination …
(JM) multi-exponential ansatz for the wave-operator Ω suffers from spin-contamination …
Coupled Cluster Calculations: OVOS as an Alternative Avenue Towards Treating Still Larger Molecules
P Neogrády, M Pitoňák, J Granatier… - Recent Progress in …, 2010 - Springer
An overview of basic principles and different concepts of the Optimized Virtual Orbital Space
(OVOS) method and its applications is presented. The objective is to show that the OVOS is …
(OVOS) method and its applications is presented. The objective is to show that the OVOS is …
Use of a convenient size-extensive normalization in multi-reference coupled cluster (MRCC) theory with incomplete model space: A novel valence universal MRCC …
We present in this paper a size-extensive formulation of a valence universal multi-reference
coupled cluster (VU-MRCC) theory which uses a general incomplete model space (IMS) …
coupled cluster (VU-MRCC) theory which uses a general incomplete model space (IMS) …
A Fock space coupled cluster based probing of the single-and double-ionization profiles for the poly-cyclic aromatic hydrocarbons and conjugated polyenes
RK Chaudhuri, S Chattopadhyay - The Journal of Chemical Physics, 2021 - pubs.aip.org
Sequential formation of a poly-cyclic aromatic hydrocarbon (PAH) dication in the HI regions
of the interstellar medium (ISM) is proposed to be a function of internal energy of the doubly …
of the interstellar medium (ISM) is proposed to be a function of internal energy of the doubly …
Coupled-cluster theory and the method of moments
Following an idea by Jankowski et al.(Theor. Chim. Acta 80,(1991), 223), we investigate the
effect of minimizing the sum of squared moments of the Hamiltonian with respect to the …
effect of minimizing the sum of squared moments of the Hamiltonian with respect to the …
Applications of linear response theories to compute the low-lying potential energy surfaces: state-specific MRCEPA-based approach
S Chattopadhyay… - Journal of Physics B …, 2007 - iopscience.iop.org
Linear response theories based on the state specific multi-reference coupled electron-pair
approximation-like methods (SS-MRCEPA)(Chattopadhyay and Mahapatra 2004 J. Phys …
approximation-like methods (SS-MRCEPA)(Chattopadhyay and Mahapatra 2004 J. Phys …