About: Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

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article by Andrew C. Scheiner et al published November 1987 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в листопаді 1987 (uk) im November 1987 veröffentlichter wissenschaftlicher Artikel (de) article by Andrew C. Scheiner et al published November 1987 in Journal of Chemical Physics (en)
publication date	wds:Q58739720-6AA473FD-E59B-4115-BB50-8D3DC85D534B
publication date	1987-11-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q58739720-39DE3A25-A7F5-4988-95C3-A779C6CC990D
language of work or name	English
author name string	wds:Q58739720-22546054-BEE0-4C10-86E4-FFE97EF8B920 wds:Q58739720-3DAAF920-4275-49B2-886A-2999E8805423 wds:Q58739720-C42787A9-D352-499E-8F1A-ACD75A756642 wds:Q58739720-E96DE8CA-DA6F-490E-8108-20FDE5AB110F
author name string	Henry F. Schaefer Timothy J. Lee Julia E. Rice Andrew C. Scheiner
rdfs:label	Analytic evaluation of energy gradients for the single and double excitation coupled cluster (nl) Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application (en)
skos:prefLabel	Analytic evaluation of energy gradients for the single and double excitation coupled cluster (nl) Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application (en)
name	Analytic evaluation of energy gradients for the single and double excitation coupled cluster (nl) Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application (en)
author	wds:Q58739720-85403635-B50D-45DB-9557-18750C937C42
author	Gustavo Scuseria
title	wds:Q58739720-1A778118-B414-465D-A76E-1E32463EE923
title	Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application (en)
page(s)	wds:Q58739720-C4FD1760-714B-4995-8B4A-D6955486CD9E
page(s)	5361-5373
instance of	wds:Q58739720-68DD3C5C-5C6F-4D3E-BBE5-26142C73C6E8
instance of	scholarly article
published in	wds:Q58739720-0B22EA7A-4062-4478-9F18-F9EF4E765B26
published in	Journal of Chemical Physics
issue	wds:Q58739720-3AEBD5D3-52FE-443D-8BE6-D8475282C61D
volume	wds:Q58739720-CD589F62-AC71-432A-8699-56F259CF7D71
issue	9
volume	87
DOI	wds:Q58739720-CBA1C255-4D80-4B36-B50C-955C2BC023AD
DOI	http://dx.doi.org/10.1063/1.453655
DOI	10.1063/1.453655
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58739720
is cites work of	The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach The electronic spectrum of Si3 I: triplet D(3h) system The [FHCl]−molecular anion: Structural aspects, global surface, and vibrational eigenspectrum Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+ Electronically excited states of PANH anions Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory. Analytic gradients for density cumulant functional theory: the DCFT-06 model. Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+). Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation. Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions. Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory. Orbital-optimized density cumulant functional theory. Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques. An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory. Accelerating the convergence of higher-order coupled cluster methods. The anharmonic force fields of HOF and F2O Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation. On the vertical excitation energy of cyclopentadiene Protonated carbonyl sulfide: prospects for the spectroscopic observation of the elusive HSCO+ isomer. Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals. The molecular structure and vibrational spectrum of the cyclopropenyl cation, C3H+3, and its deuterated isotopomers One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory. First-order one-electron properties in the integral-direct coupled cluster singles and doubles model Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications Analytic gradients for the state-specific multireference coupled cluster singles and doubles model The structures of m-benzyne and tetrafluoro-m-benzyne Ordering of the O–O stretching vibrational frequencies in ozone The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3 The performance of low-cost commercial cloud computing as an alternative in computational chemistry Theoretical prediction of new dipole-bound singlet states for anions of interstellar interest Communication: Spectroscopic consequences of proton delocalization in OCHCO⁺. Improved computational strategy for the state‐selective coupled‐cluster theory with semi‐internal triexcited clusters: Potential energy surface of the HF molecule An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled‐cluster wave function: Application to Cl2O2 Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method. Optical properties of singly charged conjugated oligomers: a coupled-cluster equation of motion study. COUPLED-CLUSTER EQUATION OF MOTION STUDY FOR THE ELECTRONIC AND OPTICAL PROPERTIES OF CONJUGATED SYSTEMS Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of higher‐order static properties The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methods The vibrational frequencies of ozone Localized optimized orbitals, coupled cluster theory, and chiroptical response properties The effects of triple and quadruple excitations in configuration interaction procedures for the quantum mechanical prediction of molecular properties Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of static properties Interconversion of diborane (4) isomers Coupled-cluster calculations of vibrational Raman optical activity spectra Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+. Energetics, structure, and rovibrational spectroscopic properties of the sulfurous anions SNO(-) and OSN(.). Vibrational frequencies and spectroscopic constants of three, stable noble gas molecules: NeCCH+, ArCCH+, and ArCN. Rovibrational and energetic analysis of the hydroxyethynyl anion (CCOH−) Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation. Symmetry breaking and spectral considerations of the surprisingly floppy c-C3H radical and the related dipole-bound excited state of c-C3H.

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