Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Yu, Haoyu S.; Fiedler, Lucas J.; Alecu, I. M.; Truhlar, Donald G.

doi:10.1016/j.cpc.2016.09.004

Title: Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Authors:

Yu, Haoyu S.;

; Alecu, I. M.;

Publication Date:: Sun Jan 01 00:00:00 EST 2017

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1396480

Grant/Contract Number:: SC0008666

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Computer Physics Communications

Additional Journal Information:: Journal Name: Computer Physics Communications Journal Volume: 210 Journal Issue: C; Journal ID: ISSN 0010-4655

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Yu, Haoyu S., Fiedler, Lucas J., Alecu, I. M., and Truhlar, Donald G. Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries.  Netherlands: N. p., 2017. 
Web.  doi:10.1016/j.cpc.2016.09.004.

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                    Yu, Haoyu S., Fiedler, Lucas J., Alecu, I. M., & Truhlar, Donald G. Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries.  Netherlands.  https://doi.org/10.1016/j.cpc.2016.09.004

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                    Yu, Haoyu S., Fiedler, Lucas J., Alecu, I. M., and Truhlar, Donald G. Sun .  
"Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries".  Netherlands.  https://doi.org/10.1016/j.cpc.2016.09.004.

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@article{osti_1396480,

  title        = {Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries},

  author       = {Yu, Haoyu S. and Fiedler, Lucas J. and Alecu, I. M. and Truhlar, Donald G.},

  abstractNote = {},

  doi          = {10.1016/j.cpc.2016.09.004},

  journal      = {Computer Physics Communications},

  number       = C,

  volume       = 210,

  place        = {Netherlands},

  year         = {Sun Jan 01 00:00:00 EST 2017},

  month        = {Sun Jan 01 00:00:00 EST 2017}

}

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https://doi.org/10.1016/j.cpc.2016.09.004

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Title: Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Citation Formats

Convergence of variational calculations of the ground-state energy of HF dimer journal, November 2000

Experimental Vibrational Zero-Point Energies: Diatomic Molecules journal, June 2007

The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion journal, March 1993

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation journal, January 2011

Concerning zero‐point vibrational energy corrections to electronic energies journal, October 1991

Density-functional exchange-energy approximation with correct asymptotic behavior journal, September 1988

Extensions and tests of "multimode": a code to obtain accurate vibration/rotation energies of many-mode molecules journal, November 1998

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries journal, August 2010

Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential journal, February 2013

Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane journal, April 2013

An effective computational approach to the calculation of the vibration-rotation spectra of triatomic molecules journal, September 1988

Photofragmentation of HF dimer: Quantum dynamics studies on ab initio potential energy surfaces journal, November 1993

A vibrational configuration interaction program for energies and resonance widths journal, September 1988

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies journal, February 2012

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 journal, May 1980

Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6-31G* and MP2/6-31G* Harmonic Frequencies journal, January 1993

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal, January 1980

Optimized Parameters for Scaling Correlation Energy journal, April 1999

On the performance of large Gaussian basis sets for the computation of total atomization energies journal, October 1992

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal, July 2007

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity journal, August 2012

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential journal, August 2013

Glyoxal studied with ‘Multimode’, explicit large amplitude motion and anharmonicity journal, January 2001

Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction journal, August 2004

Converging multidimensional rovibrational variational calculations: the dissociation energy of (HF)2 journal, April 2000

Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH journal, March 2014

Scaling Factors and Uncertainties for ab Initio Anharmonic Vibrational Frequencies journal, July 2010

Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies journal, September 2008

Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors journal, January 1996

Removing resonance effects from quantum mechanical vibrational partition functions obtained from perturbation theory journal, June 1998

General method for removing resonance singularities in quantum mechanical perturbation theory journal, March 1996

Convergence of variational calculations of the ground-state energy of HF dimer
journal, November 2000

Experimental Vibrational Zero-Point Energies: Diatomic Molecules
journal, June 2007

The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion
journal, March 1993

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
journal, January 2011

Concerning zero‐point vibrational energy corrections to electronic energies
journal, October 1991

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Extensions and tests of "multimode": a code to obtain accurate vibration/rotation energies of many-mode molecules
journal, November 1998

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
journal, August 2010

Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential
journal, February 2013

Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane
journal, April 2013

An effective computational approach to the calculation of the vibration-rotation spectra of triatomic molecules
journal, September 1988

Photofragmentation of HF dimer: Quantum dynamics studies on ab initio potential energy surfaces
journal, November 1993

A vibrational configuration interaction program for energies and resonance widths
journal, September 1988

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
journal, February 2012

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
journal, May 1980

Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6-31G* and MP2/6-31G* Harmonic Frequencies
journal, January 1993

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Optimized Parameters for Scaling Correlation Energy
journal, April 1999

On the performance of large Gaussian basis sets for the computation of total atomization energies
journal, October 1992

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity
journal, August 2012

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential
journal, August 2013

Glyoxal studied with ‘Multimode’, explicit large amplitude motion and anharmonicity
journal, January 2001

Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction
journal, August 2004

Converging multidimensional rovibrational variational calculations: the dissociation energy of (HF)2
journal, April 2000

Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH
journal, March 2014

Scaling Factors and Uncertainties for ab Initio Anharmonic Vibrational Frequencies
journal, July 2010

Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies
journal, September 2008

Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
journal, January 1996

Removing resonance effects from quantum mechanical vibrational partition functions obtained from perturbation theory
journal, June 1998

General method for removing resonance singularities in quantum mechanical perturbation theory
journal, March 1996