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

Vibrational Frequencies ◽

Coupled Cluster ◽

Inversion Barrier ◽

Double Excitation ◽

Analytic Evaluation ◽

Infrared Intensities ◽

And Inversion

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

10.1063/1.453655 ◽

1987 ◽

Vol 87 (9) ◽

pp. 5361-5373 ◽

Cited By ~ 318

Author(s):

Andrew C. Scheiner ◽

Gustavo E. Scuseria ◽

Julia E. Rice ◽

Timothy J. Lee ◽

Henry F. Schaefer

Keyword(s):

Wave Function ◽

Function Theory ◽

Coupled Cluster ◽

Double Excitation ◽

Analytic Evaluation

Coupled-cluster study of the rotational and inversion barrier heights, equilibrium geometries and vibrational frequencies of methylamine

Chemical Physics Letters ◽

10.1016/j.cplett.2005.08.127 ◽

2005 ◽

Vol 414 (4-6) ◽

pp. 495-499 ◽

Cited By ~ 8

Author(s):

Marina Pelegrini ◽

Orlando Roberto-Neto ◽

Francisco B.C. Machado

Keyword(s):

Vibrational Frequencies ◽

Coupled Cluster ◽

Inversion Barrier ◽

Barrier Heights ◽

And Inversion ◽

Equilibrium Geometries

Static polarizabilities and dipole moment derivatives for the closed shell coupled cluster singles and doubles wave function

10.1063/1.467418 ◽

1994 ◽

Vol 101 (6) ◽

pp. 4956-4963 ◽

Cited By ~ 18

Author(s):

Rika Kobayashi ◽

Henrik Koch ◽

Poul Jo/rgensen

Keyword(s):

Wave Function ◽

Dipole Moment ◽

Closed Shell ◽

Coupled Cluster

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

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

Effects of wave function modifications on calculated CH vibrational frequencies and infrared intensities of the dihaloethylenes

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(96)01790-8 ◽

1997 ◽

Vol 53 (5) ◽

pp. 733-747 ◽

Cited By ~ 19

Author(s):

João Bosco P. da Silva ◽

Mozart N. Ramos ◽

Roy E. Bruns

Keyword(s):

Wave Function ◽

Vibrational Frequencies ◽

Infrared Intensities

Multivariate statistical investigation of the effects of wave function modifications on the calculated vibrational frequencies and infrared intensities of CH2F2

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04835-x ◽

1997 ◽

Vol 394 (2-3) ◽

pp. 197-208 ◽

Cited By ~ 6

Author(s):

Roy E. Bruns ◽

Paulo H. Guadagnini ◽

Ieda S. Scarminio ◽

Benicio de Barros Neto

Keyword(s):

Wave Function ◽

Vibrational Frequencies ◽

Statistical Investigation ◽

Multivariate Statistical ◽

Infrared Intensities

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

Chemical Physics Letters ◽

10.1016/0009-2614(87)80165-3 ◽

1987 ◽

Vol 139 (2) ◽

pp. 134-139 ◽

Cited By ~ 16

Author(s):

Timothy J. Lee ◽

Gustavo E. Scuseria ◽

Julia E. Rice ◽

Andrew C. Scheiner ◽

Henry F. Schaefer

Keyword(s):

Coupled Cluster ◽

Double Excitation

Structure of the exact wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories

10.1063/1.1430741 ◽

2002 ◽

Vol 116 (5) ◽

pp. 1811-1824 ◽

Cited By ~ 28

Author(s):

Hiroshi Nakatsuji

Keyword(s):

Wave Function ◽

Excited States ◽

Coupled Cluster ◽

Exact Wave Function

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

10.1063/1.452039 ◽

1987 ◽

Vol 86 (5) ◽

pp. 2881-2890 ◽

Cited By ~ 241

Author(s):

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Timothy J. Lee ◽

Julia E. Rice ◽

Henry F. Schaefer

Keyword(s):

Electron Correlation ◽

Closed Shell ◽

Coupled Cluster ◽

Double Excitation

An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled‐cluster wave function: Application to Cl2O2

10.1063/1.460410 ◽

1991 ◽

Vol 94 (9) ◽

pp. 6219-6228 ◽

Cited By ~ 55

Author(s):

Alistair P. Rendell ◽

Timothy J. Lee

Keyword(s):

Wave Function ◽

Gradient Method ◽

Coupled Cluster ◽

Double Excitation ◽

Energy Gradient