Approximating Coupled Cluster Level Vibrational Frequencies with Composite Methods

Yanping Fan; Junming Ho; Ryan P. A. Bettens

doi:10.1021/jp0562330

Approximating Coupled Cluster Level Vibrational Frequencies with Composite Methods

The Journal of Physical Chemistry A ◽

10.1021/jp0562330 ◽

2006 ◽

Vol 110 (8) ◽

pp. 2796-2800 ◽

Cited By ~ 3

Author(s):

Yanping Fan ◽

Junming Ho ◽

Ryan P. A. Bettens

Keyword(s):

Vibrational Frequencies ◽

Coupled Cluster ◽

Composite Methods ◽

Cluster Level

Download Full-text

Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone

The Journal of Chemical Physics ◽

10.1063/1.2180775 ◽

2006 ◽

Vol 124 (11) ◽

pp. 114311 ◽

Cited By ~ 62

Author(s):

Osamu Hino ◽

Tomoko Kinoshita ◽

Garnet Kin-Lic Chan ◽

Rodney J. Bartlett

Keyword(s):

Molecular Structure ◽

Vibrational Frequencies ◽

Coupled Cluster

Download Full-text

Harmonic vibrational frequencies and geometry of NO2 and NO2− by the multireference coupled-cluster method

Chemical Physics Letters ◽

10.1016/0009-2614(90)87082-3 ◽

1990 ◽

Vol 170 (1) ◽

pp. 17-20 ◽

Cited By ~ 33

Author(s):

Uzi Kaldor

Keyword(s):

Vibrational Frequencies ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

Download Full-text

A coupled-cluster study of the molecular structure, vibrational frequencies, and energetics of COBr+ and BrCO+ cations

The Journal of Chemical Physics ◽

10.1063/1.479631 ◽

1999 ◽

Vol 111 (8) ◽

pp. 3464-3467 ◽

Cited By ~ 1

Author(s):

Bradley A. Flowers ◽

Joseph S. Francisco

Keyword(s):

Molecular Structure ◽

Vibrational Frequencies ◽

Coupled Cluster

Download Full-text

Isotope and temperature effects on nuclear magnetic shieldings and spin-rotation constants calculated at the coupled-cluster level

Molecular Physics ◽

10.1080/002689797169628 ◽

1997 ◽

Vol 92 (6) ◽

pp. 1007-1014 ◽

Cited By ~ 33

Author(s):

DAGE SUNDHOLM ◽

JURGEN GAUSS

Keyword(s):

Temperature Effects ◽

Spin Rotation ◽

Coupled Cluster ◽

Cluster Level ◽

Nuclear Magnetic

Download Full-text

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.3070236 ◽

2009 ◽

Vol 130 (5) ◽

pp. 054105 ◽

Cited By ~ 138

Author(s):

Guntram Rauhut ◽

Gerald Knizia ◽

Hans-Joachim Werner

Keyword(s):

Vibrational Frequencies ◽

Coupled Cluster ◽

Accurate Calculation ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

Download Full-text

A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

The Journal of Chemical Physics ◽

10.1063/1.455477 ◽

1988 ◽

Vol 89 (1) ◽

pp. 360-366 ◽

Cited By ~ 91

Author(s):

Brent H. Besler ◽

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Henry F. Schaefer

Keyword(s):

Theoretical Study ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Double Excitation ◽

Ccsd Method

Download Full-text

A unitary group based open‐shell coupled cluster study of vibrational frequencies in ground and excited states of first row diatomics

The Journal of Chemical Physics ◽

10.1063/1.471697 ◽

1996 ◽

Vol 104 (23) ◽

pp. 9555-9562 ◽

Cited By ~ 29

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Excited States ◽

Unitary Group ◽

Open Shell ◽

Vibrational Frequencies ◽

Coupled Cluster

Download Full-text

Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled‐cluster level

The Journal of Chemical Physics ◽

10.1063/1.472905 ◽

1996 ◽

Vol 105 (24) ◽

pp. 11051-11059 ◽

Cited By ~ 121

Author(s):

Dage Sundholm ◽

Jürgen Gauss ◽

Ansgar Schäfer

Keyword(s):

Coupled Cluster ◽

Magnetic Shielding ◽

Shielding Tensors ◽

Nuclear Magnetic Shielding Tensors ◽

Cluster Level ◽

Nuclear Magnetic

Download Full-text

Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods

The Journal of Chemical Physics ◽

10.1063/1.2718951 ◽

2007 ◽

Vol 126 (13) ◽

pp. 134108 ◽

Cited By ~ 67

Author(s):

Tomica Hrenar ◽

Hans-Joachim Werner ◽

Guntram Rauhut

Keyword(s):

Vibrational Frequencies ◽

Coupled Cluster ◽

Accurate Calculation ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

A benchmark coupled-cluster single, double, and triple excitation (CCSDT) study of the structure and harmonic vibrational frequencies of the ozone molecule

Chemical Physics Letters ◽

10.1016/0009-2614(91)87004-u ◽

1991 ◽

Vol 178 (5-6) ◽

pp. 471-474 ◽

Cited By ~ 58

Author(s):

John D. Watts ◽

John F. Stanton ◽

Rodney J. Bartlett

Keyword(s):

Vibrational Frequencies ◽

Coupled Cluster ◽

Ozone Molecule ◽

Triple Excitation

Download Full-text