First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

Asger Halkier; Henrik Koch; Ove Christiansen; Poul Jo/rgensen; Trygve Helgaker

doi:10.1063/1.474384

First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

The Journal of Chemical Physics ◽

10.1063/1.474384 ◽

1997 ◽

Vol 107 (3) ◽

pp. 849-866 ◽

Cited By ~ 106

Author(s):

Asger Halkier ◽

Henrik Koch ◽

Ove Christiansen ◽

Poul Jo/rgensen ◽

Trygve Helgaker

Keyword(s):

Coupled Cluster ◽

First Order

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First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals

The Journal of Chemical Physics ◽

10.1063/1.481309 ◽

2000 ◽

Vol 112 (16) ◽

pp. 6949-6952 ◽

Cited By ~ 23

Author(s):

Andreas Heßelmann ◽

Georg Jansen

Keyword(s):

Intermolecular Interaction ◽

Coupled Cluster ◽

Interaction Energies ◽

First Order ◽

Brueckner Orbitals

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Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.3243864 ◽

2009 ◽

Vol 131 (15) ◽

pp. 154102 ◽

Cited By ~ 32

Author(s):

Joachim Friedrich ◽

Sonia Coriani ◽

Trygve Helgaker ◽

Michael Dolg

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

First Order ◽

Incremental Scheme

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NNOHCl complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals

Chemical Physics Letters ◽

10.1016/0009-2614(91)90162-3 ◽

1991 ◽

Vol 176 (2) ◽

pp. 249-254 ◽

Cited By ~ 4

Author(s):

Ludwik Adamowicz

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

First Order

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Analysis of coupled-cluster methods for first-order static properties

Physical Review A ◽

10.1103/physreva.33.2240 ◽

1986 ◽

Vol 33 (4) ◽

pp. 2240-2244 ◽

Cited By ~ 33

Author(s):

Sourav Pal

Keyword(s):

Coupled Cluster ◽

Static Properties ◽

First Order ◽

Coupled Cluster Methods ◽

Cluster Methods

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Implementation of theZ-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule

Physical Review A ◽

10.1103/physreva.91.030503 ◽

2015 ◽

Vol 91 (3) ◽

Cited By ~ 14

Author(s):

Sudip Sasmal ◽

Himadri Pathak ◽

Malaya K. Nayak ◽

Nayana Vaval ◽

Sourav Pal

Keyword(s):

Coupled Cluster ◽

Vector Method ◽

Energy Derivatives ◽

First Order ◽

Order Energy

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A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction

The Journal of Chemical Physics ◽

10.1063/1.1788634 ◽

2004 ◽

Vol 121 (14) ◽

pp. 6591-6598 ◽

Cited By ~ 22

Author(s):

Sonia Coriani ◽

Trygve Helgaker ◽

Poul Jørgensen ◽

Wim Klopper

Keyword(s):

Closed Shell ◽

Coupled Cluster ◽

Relativistic Energy ◽

First Order ◽

Energy Correction

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Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

The Journal of Chemical Physics ◽

10.1063/1.4894773 ◽

2014 ◽

Vol 141 (10) ◽

pp. 104102 ◽

Cited By ~ 4

Author(s):

Dipayan Datta ◽

Jürgen Gauss

Keyword(s):

Electrical Properties ◽

Open Shell ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

First Order ◽

Theory Evaluation

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Calculation of first-order one-electron properties using the coupled-cluster approximate triples model CC3

Physical Chemistry Chemical Physics ◽

10.1039/b206207k ◽

2002 ◽

Vol 4 (21) ◽

pp. 5221-5226 ◽

Cited By ~ 7

Author(s):

Kasper Hald ◽

Poul Jørgensen

Keyword(s):

Coupled Cluster ◽

First Order

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Tautomeric equilibria of 2-pyridone/2-hydroxypyridine. Ab initio coupled cluster calculations with first-order correlation orbitals

Chemical Physics Letters ◽

10.1016/s0009-2614(89)87034-4 ◽

1989 ◽

Vol 161 (1) ◽

pp. 73-78 ◽

Cited By ~ 38

Author(s):

Ludwik Adamowicz

Keyword(s):

Ab Initio ◽

Coupled Cluster ◽

First Order ◽

Tautomeric Equilibria ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Study of approximate coupled cluster methods for first-order static properties

Theoretica Chimica Acta ◽

10.1007/bf00529058 ◽

1985 ◽

Vol 68 (5) ◽

pp. 379-388 ◽

Cited By ~ 14

Author(s):

Sourav Pal

Keyword(s):

Coupled Cluster ◽

Static Properties ◽

First Order ◽

Coupled Cluster Methods ◽

Cluster Methods

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