Orthogonally-spin-adapted coupled-cluster theory for closed-shell systems including triexcited clusters

B. G. Adams; J. Paldus

doi:10.1103/physreva.20.1

Orthogonally-spin-adapted coupled-cluster theory for closed-shell systems including triexcited clusters

Physical Review A ◽

10.1103/physreva.20.1 ◽

1979 ◽

Vol 20 (1) ◽

pp. 1-17 ◽

Cited By ~ 108

Author(s):

B. G. Adams ◽

J. Paldus

Keyword(s):

Closed Shell ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory

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Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.3611052 ◽

2011 ◽

Vol 135 (3) ◽

pp. 034115 ◽

Cited By ~ 25

Author(s):

Zheyan Tu ◽

Dong-Dong Yang ◽

Fan Wang ◽

Jingwei Guo

Keyword(s):

Closed Shell ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Theory ◽

Cluster Theory

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Closed-shell coupled-cluster theory with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.2968136 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064113 ◽

Cited By ~ 57

Author(s):

Fan Wang ◽

Jürgen Gauss ◽

Christoph van Wüllen

Keyword(s):

Closed Shell ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Theory ◽

Cluster Theory

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Excitation energies of closed-shell atoms based on equation-of-motion coupled-cluster theory with spin-orbit coupling

Scientia Sinica Chimica ◽

10.1360/n032015-00155 ◽

2016 ◽

Vol 46 (1) ◽

pp. 80-91 ◽

Cited By ~ 3

Author(s):

硕张 ◽

治钒王 ◽

繁王 ◽

null Shuo Zhang, Zhifan Wang, Fan Wang

Keyword(s):

Closed Shell ◽

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory

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Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.3245954 ◽

2009 ◽

Vol 131 (16) ◽

pp. 164113 ◽

Cited By ~ 21

Author(s):

Fan Wang ◽

Jürgen Gauss

Keyword(s):

Closed Shell ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Second Derivatives

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Chemical shielding of closed-shell molecules using Extended Coupled-cluster theory

Recent Advances in Spectroscopy - Astrophysics and Space Science Proceedings ◽

10.1007/978-3-642-10322-3_12 ◽

2010 ◽

pp. 111-121

Author(s):

Lalitha Ravichandran ◽

Sayali Joshi ◽

Nayana Vaval

Keyword(s):

Closed Shell ◽

Coupled Cluster ◽

Chemical Shielding ◽

Coupled Cluster Theory ◽

Cluster Theory

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Equation-of-Motion Coupled-Cluster Theory for Excitation Energies of Closed-Shell Systems with Spin–Orbit Coupling

Journal of Chemical Theory and Computation ◽

10.1021/ct500854m ◽

2014 ◽

Vol 10 (12) ◽

pp. 5567-5576 ◽

Cited By ~ 36

Author(s):

Zhifan Wang ◽

Zheyan Tu ◽

Fan Wang

Keyword(s):

Closed Shell ◽

Equation Of Motion ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory

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Perturbed coupled-cluster theory to calculate dipole polarizabilities of closed-shell systems: Application to Ar, Kr, Xe, and Rn

Physical Review A ◽

10.1103/physreva.86.062508 ◽

2012 ◽

Vol 86 (6) ◽

Cited By ~ 11

Author(s):

S. Chattopadhyay ◽

B. K. Mani ◽

D. Angom

Keyword(s):

Closed Shell ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Dipole Polarizabilities

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How well does coupled-cluster theory predict equilibrium geometries of transition metal compounds? A study on some classical mononuclear closed shell sandwich and carbonyl complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)80043-1 ◽

1996 ◽

Vol 388 ◽

pp. 299-304 ◽

Cited By ~ 1

Author(s):

Hans P. Lüthi

Keyword(s):

Transition Metal ◽

Closed Shell ◽

Transition Metal Compounds ◽

Coupled Cluster ◽

Carbonyl Complexes ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Metal Compounds ◽

Equilibrium Geometries

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Spin–Orbit Effects in Closed-Shell Heavy and Superheavy Element Monohydrides and Monofluorides with Coupled-Cluster Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b11948 ◽

2016 ◽

Vol 120 (8) ◽

pp. 1231-1242 ◽

Cited By ~ 16

Author(s):

Dong-Dong Gao ◽

Zhanli Cao ◽

Fan Wang

Keyword(s):

Superheavy Element ◽

Closed Shell ◽

Coupled Cluster ◽

Spin Orbit ◽

Coupled Cluster Theory ◽

Cluster Theory

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Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions

Physical Chemistry Chemical Physics ◽

10.1039/b304542k ◽

2003 ◽

Vol 5 (12) ◽

pp. 2488 ◽

Cited By ~ 36

Author(s):

Gregory J. O. Beran ◽

Steven R. Gwaltney ◽

Martin Head-Gordon

Keyword(s):

Closed Shell ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory

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