DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules

Anan Wu; Xin Xu

doi:10.1002/jcc.22973

DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules

Journal of Computational Chemistry ◽

10.1002/jcc.22973 ◽

2012 ◽

Vol 33 (16) ◽

pp. 1421-1432 ◽

Cited By ~ 4

Author(s):

Anan Wu ◽

Xin Xu

Keyword(s):

Vibrational Frequencies ◽

Divide And Conquer ◽

Basis Set ◽

Large Molecules ◽

Total Energies

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Approximate full configuration interaction calculations of total energies, harmonic vibrational frequencies and equilibrium bond distances on F2, BF, C2, CN+ and NO+ molecules in a DZ + P basis set

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01207-9 ◽

1996 ◽

Vol 263 (1-2) ◽

pp. 79-83 ◽

Cited By ~ 7

Author(s):

Alexander L. Wulfov

Keyword(s):

Configuration Interaction ◽

Vibrational Frequencies ◽

Basis Set ◽

Full Configuration Interaction ◽

Total Energies ◽

Configuration Interaction Calculations

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Basis Set Limit CCSD(T) Harmonic Vibrational Frequencies†

The Journal of Physical Chemistry A ◽

10.1021/jp070851u ◽

2007 ◽

Vol 111 (44) ◽

pp. 11242-11248 ◽

Cited By ~ 75

Author(s):

David P. Tew ◽

Wim Klopper ◽

Miriam Heckert ◽

Jürgen Gauss

Keyword(s):

Vibrational Frequencies ◽

Basis Set

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Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00225 ◽

2015 ◽

Vol 11 (5) ◽

pp. 2126-2136 ◽

Cited By ~ 36

Author(s):

J. Coleman Howard ◽

Gregory S. Tschumper

Keyword(s):

Water Clusters ◽

Vibrational Frequencies ◽

Basis Set ◽

Small Water ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Benchmark Structures

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G2, G3, and complete basis set calculations of optimized geometries, vibrational frequencies, and thermodynamic properties of azatriboretidine and triazaboretidine

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.11.022 ◽

2007 ◽

Vol 806 (1-3) ◽

pp. 165-170 ◽

Cited By ~ 7

Author(s):

Ryan M. Richard ◽

David W. Ball

Keyword(s):

Thermodynamic Properties ◽

Vibrational Frequencies ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Optimized Geometries

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Calculation of vibrational frequencies in large molecules

Journal of Molecular Spectroscopy ◽

10.1016/0022-2852(59)90024-4 ◽

1959 ◽

Vol 3 (1-6) ◽

pp. 216-234 ◽

Cited By ~ 3

Author(s):

H.L. McMurry

Keyword(s):

Vibrational Frequencies ◽

Large Molecules

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Ab Initio Study of s-trans-1,3-Butadiene Using Various Levels of Basis Set and Electron Correlation: Force Constants and Exponentially Scaled Vibrational Frequencies

The Journal of Physical Chemistry ◽

10.1021/j100007a020 ◽

1995 ◽

Vol 99 (7) ◽

pp. 1913-1918 ◽

Cited By ~ 35

Author(s):

Jin Yong Lee ◽

Ohyeon Hahn ◽

Sang Joo Lee ◽

Hyuk Soon Choi ◽

Hansu Shim ◽

...

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Vibrational Frequencies ◽

Force Constants ◽

Basis Set ◽

Ab Initio Study

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Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules

Journal of Chemical Theory and Computation ◽

10.1021/ct800265p ◽

2008 ◽

Vol 4 (12) ◽

pp. 2049-2056 ◽

Cited By ~ 6

Author(s):

Guo-Liang Song ◽

Zhen Hua Li ◽

Zhi-Pan Liu ◽

Xiao-Ming Cao ◽

Wenning Wang ◽

...

Keyword(s):

Divide And Conquer ◽

Large Molecules

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A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms

The Journal of Chemical Physics ◽

10.1063/1.460447 ◽

1991 ◽

Vol 94 (9) ◽

pp. 6081-6090 ◽

Cited By ~ 1707

Author(s):

G. A. Petersson ◽

Mohammad A. Al‐Laham

Keyword(s):

Open Shell ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Total Energies

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Azines. Effect of basis set on calculated vibrational frequencies, infrared intensities and Raman intensities

Journal of Molecular Structure ◽

10.1016/0022-2860(90)87007-k ◽

1990 ◽

Vol 224 ◽

pp. 61-71 ◽

Cited By ~ 26

Author(s):

Kenneth B. Wiberg

Keyword(s):

Vibrational Frequencies ◽

Basis Set ◽

Infrared Intensities ◽

Raman Intensities

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ChemInform Abstract: AN AB INITIO STUDY OF THE HARMONIC FORCE FIELD AND VIBRATIONAL FREQUENCIES OF THIONYL IMIDE: BASIS SET AND ELECTRON CORRELATION EFFECTS

Chemischer Informationsdienst ◽

10.1002/chin.198229001 ◽

1982 ◽

Vol 13 (29) ◽

Author(s):

K. RAGHAVACHARI

Keyword(s):

Force Field ◽

Ab Initio ◽

Electron Correlation ◽

Vibrational Frequencies ◽

Basis Set ◽

Correlation Effects ◽

Ab Initio Study ◽

Harmonic Force ◽

Electron Correlation Effects

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