Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

The Journal of Physical Chemistry ◽

10.1021/jp960976r ◽

1996 ◽

Vol 100 (41) ◽

pp. 16502-16513 ◽

Cited By ~ 4630

Author(s):

Anthony P. Scott ◽

Leo Radom

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Vibrational Frequencies ◽

Functional Theory ◽

Hartree Fock ◽

Scale Factors ◽

Moller Plesset ◽

Interaction Density

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Conformational and vibrational analysis of 2-, 3- and 4-trifluoromethylbenzaldehyde by ab initio Hartree–Fock, density functional theory and Moller–Plesset pertubasyon theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.04.015 ◽

2008 ◽

Vol 861 (1-3) ◽

pp. 122-130 ◽

Cited By ~ 9

Author(s):

Yusuf Sert ◽

Fatih Ucun ◽

Mustafa Böyükata

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset

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Intermolecular Potentials of the Silane Dimer Calculated with Hartree−Fock Theory, Møller−Plesset Perturbation Theory, and Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0752973 ◽

2007 ◽

Vol 111 (46) ◽

pp. 11922-11929 ◽

Cited By ~ 10

Author(s):

Ching-Cheng Pai ◽

Arvin Huang-Te Li ◽

Sheng D. Chao

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Intermolecular Potentials ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree–Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.005 ◽

2007 ◽

Vol 67 (2) ◽

pp. 465-471 ◽

Cited By ~ 16

Author(s):

Adnan Sağlam ◽

Fatih Ucun ◽

Vesile Güçlü

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Theory ◽

Hartree Fock

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Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches†

The Journal of Physical Chemistry A ◽

10.1021/jp803064k ◽

2008 ◽

Vol 112 (50) ◽

pp. 13225-13230 ◽

Cited By ~ 91

Author(s):

Ambili S. Menon ◽

Leo Radom

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Spin Contamination ◽

Hartree Fock ◽

Species Effect ◽

Moller Plesset ◽

Hybrid Density Functional

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Structural properties of doped polyacetylene chains: a comparative theoretical investigation using Hartree–Fock, Møller–Plesset second-order perturbation theory, and density functional theory approaches

Physical Chemistry Chemical Physics ◽

10.1039/b402635g ◽

2004 ◽

Vol 6 (12) ◽

pp. 3167-3174 ◽

Cited By ~ 23

Author(s):

Benoît Champagne ◽

Milena Spassova

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Structural Properties ◽

Theoretical Investigation ◽

Density Functional ◽

Order Perturbation ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset ◽

Second Order Perturbation Theory

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Calculation of Vibrational Frequencies by Hartree-Fock-Based and Density Functional Theory

Handbook of Vibrational Spectroscopy ◽

10.1002/0470027320.s4203 ◽

2006 ◽

Cited By ~ 1

Author(s):

Hiroatsu Matsuura ◽

Hiroshi Yoshida

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Frequencies ◽

Functional Theory ◽

Hartree Fock

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Structures and vibrational frequencies of ethylphosphine: post-Hartree–Fock and density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00165-3 ◽

2002 ◽

Vol 594 (1-2) ◽

pp. 9-17 ◽

Cited By ~ 1

Author(s):

Aiping Fu ◽

Dongmei Du ◽

Zhengyu Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Closed-shell paramagnetic porphyrinoids

Chemical Communications ◽

10.1039/c7cc05232d ◽

2017 ◽

Vol 53 (71) ◽

pp. 9866-9869 ◽

Cited By ~ 18

Author(s):

Rashid R. Valiev ◽

Heike Fliegl ◽

Dage Sundholm

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ring Current ◽

Closed Shell ◽

Current Strength ◽

Second Order ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset

Magnetizabilities and magnetically induced ring-current strength susceptibilities have been calculated at the Hartree–Fock, density functional theory and second order Møller–Plesset levels for a number of antiaromatic closed-shell carbaporphyrins, carbathiaporphyrins and isophlorins.

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