An Evaluation of Harmonic Vibrational Frequency Scale Factors

2007 ◽  
Vol 111 (45) ◽  
pp. 11683-11700 ◽  
Author(s):  
Jeffrey P. Merrick ◽  
Damian Moran ◽  
Leo Radom
Keyword(s):  
Vibrational Frequency ◽  
Frequency Scale ◽  
Scale Factors ◽  
Harmonic Vibrational Frequency

scholarly journals Shermo: A General Code for Calculating Molecular Thermochemistry Properties

2020 ◽  
Author(s):  
Tian Lu ◽  
qinxue chen
Keyword(s):  
Quantum Chemistry ◽  
Harmonic Oscillator ◽  
Thermodynamic Data ◽  
Thermodynamic Quantities ◽  
Rigid Rotor ◽  
Low Frequencies ◽  
Frequency Scale ◽  
Scale Factors ◽  
Temperature And Pressure ◽  
Output Information

Calculation of molecular thermodynamic quantities is one of the most frequently involved task in daily quantum chemistry studies. In this article, we present a general, stand-alone, powerful and flexible code named Shermo for calculating various common thermochemistry data. This code is compatible with Gaussian, ORCA, GAMESS-US and NWChem and has many unique advantages: the output information is very easy to comprehend; thermodynamic quantities can be fully decomposed to contributions of various sources; temperature and pressure can be conveniently scanned; two quasi-rigid-rotor harmonic oscillator (quasi-RRHO) models are supported to properly deal with low frequencies; different frequency scale factors can be simultaneously specified for calculating different thermodynamic quantities; conformation weighted thermodynamic data can be directly evaluated; the code can be easily run and embedded into shell script. We hope the Shermo program will bring great convenience to quantum chemists. This code can be freely obtained at http://sobereva.com/soft/shermo.

scholarly journals Shermo: A General Code for Calculating Molecular Thermochemistry Properties

2020 ◽  
Author(s):  
Tian Lu ◽  
qinxue chen
Keyword(s):  
Quantum Chemistry ◽  
Harmonic Oscillator ◽  
Thermodynamic Data ◽  
Thermodynamic Quantities ◽  
Rigid Rotor ◽  
Low Frequencies ◽  
Frequency Scale ◽  
Scale Factors ◽  
Temperature And Pressure ◽  
Output Information

Calculation of molecular thermodynamic quantities is one of the most frequently involved task in daily quantum chemistry studies. In this article, we present a general, stand-alone, powerful and flexible code named Shermo for calculating various common thermochemistry data. This code is compatible with Gaussian, ORCA, GAMESS-US and NWChem and has many unique advantages: the output information is very easy to comprehend; thermodynamic quantities can be fully decomposed to contributions of various sources; temperature and pressure can be conveniently scanned; two quasi-rigid-rotor harmonic oscillator (quasi-RRHO) models are supported to properly deal with low frequencies; different frequency scale factors can be simultaneously specified for calculating different thermodynamic quantities; conformation weighted thermodynamic data can be directly evaluated; the code can be easily run and embedded into shell script. We hope the Shermo program will bring great convenience to quantum chemists. This code can be freely obtained at http://sobereva.com/soft/shermo.

Harmonic vibrational frequency scaling factors for the new NDDO Hamiltonians: RM1 and PM6

2007 ◽  
Vol 105 (19-22) ◽  
pp. 2597-2605 ◽  
Author(s):  
Z. A. Fekete ◽  
E. A. Hoffmann ◽  
T. Körtvélyesi ◽  
B. Penke
Keyword(s):  
Vibrational Frequency ◽  
Frequency Scaling ◽  
Scaling Factors ◽  
Harmonic Vibrational Frequency

scholarly journals On the relationship between spectroscopic constants of diatomic molecules: a machine learning approach

RSC Advances ◽  
2021 ◽  
Vol 11 (24) ◽  
pp. 14552-14561
Author(s):  
Xiangyue Liu ◽  
Gerard Meijer ◽  
Jesús Pérez-Ríos
Keyword(s):  
Machine Learning ◽  
Binding Energy ◽  
Vibrational Frequency ◽  
Diatomic Molecules ◽  
Spectroscopic Constants ◽  
Learning Approach ◽  
Equilibrium Distance ◽  
Machine Learning Approach ◽  
Harmonic Vibrational Frequency ◽  
The Relationship

Through a machine learning approach, we show that the equilibrium distance, harmonic vibrational frequency and the binding energy of diatomic molecules are universally related, independently of the nature of the bond of a molecule.

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