Coupled-cluster calculations of structure and vibrational frequencies of ozone: Are triple excitations enough?

John D. Watts; Rodney J. Bartlett

doi:10.1063/1.475634

Coupled-cluster calculations of structure and vibrational frequencies of ozone: Are triple excitations enough?

The Journal of Chemical Physics ◽

10.1063/1.475634 ◽

1998 ◽

Vol 108 (6) ◽

pp. 2511-2514 ◽

Cited By ~ 52

Author(s):

John D. Watts ◽

Rodney J. Bartlett

Keyword(s):

Vibrational Frequencies ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Download Full-text

Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques

The Journal of Chemical Physics ◽

10.1063/1.2751161 ◽

2007 ◽

Vol 127 (4) ◽

pp. 044106 ◽

Cited By ~ 24

Author(s):

Christine Michauk ◽

Jürgen Gauss

Keyword(s):

Relativistic Effects ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Second Derivative ◽

Cluster Calculations ◽

Equilibrium Geometries ◽

Coupled Cluster Calculations ◽

Perturbative Treatment

Download Full-text

Coupled cluster calculations of equilibrium geometries, harmonic vibrational frequencies and the barrier height of ethane

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00058-1 ◽

2002 ◽

Vol 586 (1-3) ◽

pp. 29-34 ◽

Cited By ~ 6

Author(s):

Orlando Roberto-Neto ◽

Subhas Chakravorty ◽

Francisco B.C Machado

Keyword(s):

Barrier Height ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Cluster Calculations ◽

Equilibrium Geometries ◽

Coupled Cluster Calculations

Download Full-text

Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Cited By ~ 2

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning

The Journal of Chemical Physics ◽

10.1063/5.0037090 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044110

Author(s):

Valay Agarawal ◽

Samrendra Roy ◽

Anish Chakraborty ◽

Rahul Maitra

Keyword(s):

Nonlinear Dynamics ◽

Machine Learning ◽

Supervised Machine Learning ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Download Full-text

Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations

Physical Review A ◽

10.1103/physreva.72.052506 ◽

2005 ◽

Vol 72 (5) ◽

Cited By ~ 27

Author(s):

Timo Fleig

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Spin Orbit ◽

Group 13 ◽

Cluster Calculations ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Coupled Cluster Calculations

Download Full-text

Explicitly Correlated Coupled Cluster Calculations for the Benzenium Ion (C6H7+) and Its Complexes with Ne and Ar

The Journal of Physical Chemistry A ◽

10.1021/jp207905t ◽

2011 ◽

Vol 115 (46) ◽

pp. 13664-13672 ◽

Cited By ~ 12

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

Download Full-text

Ab initio coupled-cluster calculations of isotropic hyperfine splitting in some diatomic hydrides

The Journal of Physical Chemistry ◽

10.1021/j100378a025 ◽

1990 ◽

Vol 94 (15) ◽

pp. 5734-5740 ◽

Cited By ~ 18

Author(s):

Ian. Carmichael

Keyword(s):

Ab Initio ◽

Hyperfine Splitting ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Download Full-text

Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01013-6 ◽

1998 ◽

Vol 296 (1-2) ◽

pp. 117-124 ◽

Cited By ~ 46

Author(s):

Jürgen Gauss ◽

Ove Christiansen ◽

John F. Stanton

Keyword(s):

Coupled Cluster ◽

Frequency Dependent ◽

Cluster Calculations ◽

Triple Excitation ◽

Coupled Cluster Calculations

Download Full-text

Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00605 ◽

2017 ◽

Vol 13 (9) ◽

pp. 4179-4192 ◽

Cited By ~ 13

Author(s):

Bo Peng ◽

Karol Kowalski

Keyword(s):

Coupled Cluster ◽

Highly Efficient ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Download Full-text

Coupled-cluster calculations of properties of the boron atom as a monovalent system

Physical Review A ◽

10.1103/physreva.86.022505 ◽

2012 ◽

Vol 86 (2) ◽

Cited By ~ 6

Author(s):

H. Gharibnejad ◽

A. Derevianko

Keyword(s):

Boron Atom ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Download Full-text