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 ◽

Author(s):

Brent H. Besler ◽

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Henry F. Schaefer

Keyword(s):

Theoretical Study ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Double Excitation ◽

Download Full-text

Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method

Chemical Physics Letters ◽

10.1016/0009-2614(88)85202-3 ◽

1988 ◽

Vol 153 (2-3) ◽

pp. 147-152 ◽

Author(s):

Ludwik Adamowicz

Keyword(s):

Relative Stability ◽

Coupled Cluster ◽

Double Excitation ◽

Download Full-text

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia

International Journal of Quantum Chemistry ◽

10.1002/qua.560320748 ◽

1987 ◽

Vol 32 (S21) ◽

pp. 495-501 ◽

Author(s):

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Julia E. Rice ◽

Timothy J. Lee ◽

Henry F. Schaefer

Keyword(s):

Wave Function ◽

Dipole Moment ◽

Configuration Interaction ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Inversion Barrier ◽

Double Excitation ◽

Analytic Evaluation ◽

Infrared Intensities ◽

Download Full-text

Comment on: “Determination of the relative stability of fluorocytosine tautomers with a single and double excitation coupled-cluster (CCSD) method”

Chemical Physics Letters ◽

10.1016/s0009-2614(89)87245-8 ◽

1989 ◽

Vol 156 (6) ◽

pp. 628 ◽

Author(s):

Ludwik Adamowicz

Keyword(s):

Relative Stability ◽

Coupled Cluster ◽

Double Excitation ◽

Download Full-text

A theoretical study on the equilibrium structures, vibrational frequencies and photoelectron spectroscopy of thiocarbonyl fluoride by using density functional and coupled-cluster theories

Chemical Physics ◽

10.1016/j.chemphys.2014.06.012 ◽

2014 ◽

Vol 440 ◽

pp. 99-105 ◽

Author(s):

Cyong-Huei Huang ◽

Chiing-Chang Chen ◽

Yu-Kuei Chen ◽

Shih-Chieh Tsai ◽

Jia-Lin Chang

Keyword(s):

Photoelectron Spectroscopy ◽

Density Functional ◽

Theoretical Study ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Equilibrium Structures

Download Full-text

A systematic theoretical study of the harmonic vibrational frequencies for polyatomic molecules: The single, double, and perturbative triple excitation coupled‐cluster [CCSD(T)] method

The Journal of Chemical Physics ◽

10.1063/1.464300 ◽

1993 ◽

Vol 98 (2) ◽

pp. 1336-1344 ◽

Author(s):

J. Russell Thomas ◽

Bradley J. DeLeeuw ◽

George Vacek ◽

Henry F. Schaefer

Keyword(s):

Theoretical Study ◽

Vibrational Frequencies ◽

Polyatomic Molecules ◽

Coupled Cluster ◽

Triple Excitation

Download Full-text

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.887-888.931 ◽

2014 ◽

Vol 887-888 ◽

pp. 931-934

Author(s):

Hong Bin Chen ◽

Ying Zhu ◽

Jie Wu

Keyword(s):

Excited State ◽

Configuration Interaction ◽

Theoretical Study ◽

Vibrational Frequencies ◽

State Structure ◽

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

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 ◽

Author(s):

Osamu Hino ◽

Tomoko Kinoshita ◽

Garnet Kin-Lic Chan ◽

Rodney J. Bartlett

Keyword(s):

Molecular Structure ◽

Vibrational Frequencies ◽

Coupled Cluster

Download Full-text

Theoretical study of the nitrous acid conformers: Comparison of theoretical and experimental structures, relative energies, barrier to rotation and vibrational frequencies

International Reviews in Physical Chemistry ◽

10.1080/014423599230017 ◽

1999 ◽

Vol 18 (1) ◽

pp. 91-117 ◽

Author(s):

George R. De Mare ◽

Yahia Moussaoui

Keyword(s):

Nitrous Acid ◽

Theoretical Study ◽

Vibrational Frequencies

Download Full-text

Mixed Uranium Chloride Fluorides UF6-nClnand Methoxyuranium Fluorides UF6-n(OCH3)n: A Theoretical Study of Equilibrium Geometries, Vibrational Frequencies, and the Role of the f Orbitals

Inorganic Chemistry ◽

10.1021/ic9910615 ◽

2000 ◽

Vol 39 (6) ◽

pp. 1265-1274 ◽

Author(s):

Georg Schreckenbach

Keyword(s):

Theoretical Study ◽

Vibrational Frequencies ◽

Equilibrium Geometries

Download Full-text

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy

The Journal of Chemical Physics ◽

10.1063/1.2883974 ◽

2008 ◽

Vol 128 (12) ◽

pp. 124111 ◽

Author(s):

Tait Takatani ◽

Edward G. Hohenstein ◽

C. David Sherrill

Keyword(s):

Correlation Energy ◽

Coupled Cluster ◽

Double Excitation

Download Full-text