On the choice electronic structure method to calculate the quartic potential energy surface for the vibrational calculation of polyatomic molecules

2016 ◽  
Vol 135 (8) ◽  
Author(s):  
Subrata Banik
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Polyatomic Molecules ◽  
Quartic Potential

Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study

1996 ◽  
Author(s):  
Boris A. Grishanin ◽  
Victor N. Zadkov ◽  
Valentin D. Vachev ◽  
John H. Frederick
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Polyatomic Molecules ◽  
Surface Hopping

scholarly journals Dimension reduction in conformational analysis: a two-rotor mathematical model of amino acid diamide conformational potential energy surface

2017 ◽  
Vol 95 (8) ◽  
pp. 830-836 ◽  
Author(s):  
John Justine S. Villar ◽  
Adrian Roy L. Valdez ◽  
David H. Setiadi ◽  
Béla Fiser ◽  
Béla Viskolcz ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Amino Acid ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Electronic Structure Calculations ◽  
Small Error ◽  
Computational Time ◽  
Order Of Magnitude ◽  
Structure Calculations

The conformational potential energy surface (PES) of a molecule provides insights into the relative stability of the possible foldamers. However, the time and space complexity of electronic structure calculations, commonly used to generate PES, increases exponentially with an increasing number of atoms. The use of mathematical functions to model the topology of conformational PES is an alternative to more computer-intensive quantum chemical calculations, but the choice and complexity of functions used are crucial in achieving more accurate results. This paper presents a method to illustrate the topology of amino acid diamide PESs through a linear combination of a Fourier series and a mixture of Gaussian functions. Results yield a significantly small error, with an average RMSE of 4.9946 kJ mol−1 for all fits, which suggest that these functions may be used to represent the topology of the PESs, with around twofold order of magnitude decrease in computational time, with respect to DFT electronic structure calculations. This study ultimately aims to provide a foundation for a framework on building polypeptide PES from individual amino acid PESs.

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