Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations

Gang Zhang; Charles B. Musgrave

doi:10.1021/jp061633o

journal article Feb 06, 2007

Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations

Gang Zhang

Charles B. Musgrave

The Journal of Physical Chemistry A Vol. 111 No. 8 pp. 1554-1561 · American Chemical Society (ACS)

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References

50

[1]

Cramer C. J. (2004)

[2]

Electron Transport in Molecular Wire Junctions

Abraham Nitzan, Mark A. Ratner

Science 2003 10.1126/science.1081572

[3]

Garza J. J. Chem. Phys. (2000) 10.1063/1.1308547

[4]

Inhomogeneous Electron Gas

P. Hohenberg, W. Kohn

Physical Review 1964 10.1103/physrev.136.b864

[5]

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham

Physical Review 1965 10.1103/physrev.140.a1133

[6]

Kleinman L. Phys. Rev. B (1997) 10.1103/physrevb.56.12042

[7]

Stowasser R. J. Am. Chem. Soc. (1999) 10.1021/ja9826892

[8]

Perdew J. P. Phys. Rev. Lett. (1982) 10.1103/physrevlett.49.1691

[9]

Allen M. J. J. Mol. Phys. (2002) 10.1080/00268970110078335

[10]

Perdew J. P. Phys. Rev. B (1997) 10.1103/physrevb.56.16021

[11]

Katriel J. Proc. Natl. Acad. Sci. U.S.A. (1980) 10.1073/pnas.77.8.4403

[12]

Tozer D. J. J. Chem. Phys. (2003) 10.1063/1.1633756

[13]

Tozer D. J. J. Phys. Chem. A (2005) 10.1021/jp053504y

[14]

Savin A. Chem. Phys. Lett. (1998) 10.1016/s0009-2614(98)00316-9

[15]

Wang Z. J. Chem. Phys. (1998) 10.1063/1.475633

[16]

Mitsui M. J. Phys. Chem. A (2000) 10.1021/jp001047+

[17]

Hutchison G. R. J. Phys. Chem. A (2002) 10.1021/jp025999m

[18]

Baerends E. J. J. Phys. Chem. A (1997) 10.1021/jp9703768

[19]

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

Chang-Guo Zhan, Jeffrey A. Nichols, David A. Dixon

The Journal of Physical Chemistry A 2003 10.1021/jp0225774

[20]

Salzner U. J. Comput. Chem. (1997) 10.1002/(sici)1096-987x(19971130)18:15<1943::aid-jcc9>3.0.co;2-o

[21]

Mills N. S. J. Org. Chem. (2004) 10.1021/jo0499266

[22]

Slater J. C. (1974)

[23]

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

S. H. Vosko, L. Wilk, M. Nusair

Canadian Journal of Physics 1980 10.1139/p80-159

[24]

Density-functional exchange-energy approximation with correct asymptotic behavior

A. D. Becke

Physical Review A 1988 10.1103/physreva.38.3098

[25]

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr

Physical Review B 1988 10.1103/physrevb.37.785

[26]

Perdew J. P. Phys. Rev. B (1986) 10.1103/physrevb.33.8822

[27]

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof

Physical Review Letters 1996 10.1103/physrevlett.77.3865

[28]

Perdew J. (1991)

[29]

Kang J. K. J. Chem. Phys. (2001) 10.1063/1.1415079

[30]

Handy N. C. J. Mol. Phys. (2001) 10.1080/00268970010018431

[31]

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

P. J. Stephens, F. J. Devlin, C. F. Chabalowski et al.

The Journal of Physical Chemistry 1994 10.1021/j100096a001

[32]

Hoe W.-M. Chem. Phys. Lett. (2001) 10.1016/s0009-2614(01)00581-4

[33]

Becke A. D. J. Chem. Phys. (1996) 10.1063/1.470829

[34]

Rzepa H. S. Phys. Chem. Chem. Phys. (2004) 10.1039/b312724a

[35]

Kang J. K. J. Chem. Phys. (2002) 10.1063/1.1476005

[36]

Kang J. K. J. Appl. Phys. (2002) 10.1063/1.1436294

[37]

Brinkmann N. R. Chem. Phys. Lett. (2003) 10.1016/j.cplett.2003.08.128

[38]

Zhao Q. Phys. Rev. A (1994) 10.1103/physreva.50.2138

[39]

Binkley J. S. J. Am. Chem. Soc. (1980) 10.1021/ja00523a008

[40]

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

A. D. McLean, G. S. Chandler

The Journal of Chemical Physics 1980 10.1063/1.438980

[41]

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. S. Binkley, R. Seeger et al.

The Journal of Chemical Physics 1980 10.1063/1.438955

[42]

Frisch M. J. (2004)

[43]

Computational Chemistry Comparison (2004)

[44]

Lipari N. O. J. Chem. Phys. (1975) 10.1063/1.431573

[45]

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke

The Journal of Chemical Physics 1993 10.1063/1.464913

[46]

Zhao Y. J. Phys. Chem. A (2005) 10.1021/jp050536c

[47]

Schultz N. E. J. Phys. Chem. A (2005) 10.1021/jp0539223

[48]

Bauernschmitt R. Chem. Phys. Lett. (1996) 10.1016/0009-2614(96)00440-x

[49]

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Mark E. Casida, Christine Jamorski, Kim C. Casida et al.

The Journal of Chemical Physics 1998 10.1063/1.475855

[50]

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

R. Eric Stratmann, Gustavo E. Scuseria, Michael J. Frisch

The Journal of Chemical Physics 1998 10.1063/1.477483

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Details

Published: Feb 06, 2007
Vol/Issue: 111(8)
Pages: 1554-1561

Authors

G

Gang Zhang

Department of Chemical Engineering, Stanford University, Stanford, California 94305

C

Charles B. Musgrave

Department of Chemical Engineering, Stanford University, Stanford, California 94305

Cite This Article

Gang Zhang, Charles B. Musgrave (2007). Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations. The Journal of Physical Chemistry A, 111(8), 1554-1561. https://doi.org/10.1021/jp061633o

Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations

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