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Morse pair potential with C^2 continuous 5th order polynomial tail v002
Description This Model Driver implements a C^2 continuous Morse pair potential with its tail given by a fifth-order polynomial. It takes five parameters: (1) the cutoff separation in angstroms, (2) the transition percentage defining the size of the tail, (3) the epsilon parameter in eV, (4) the C parameter in inverse angstroms, and (5) the equilibrium pair separation 'Rzero' in angstroms. The potential is C^2 continuous and has zero for its value and first and second derivatives at the cutoff separation.
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2018
Source Citations
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Jones JE (1924) On the Determination of Molecular Fields. II. From the Equation of State of a Gas. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences 106(738):463–477. doi:10.1098/rspa.1924.0082

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Short KIM ID
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Extended KIM ID
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DOI 10.25950/759b56b8
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
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100.00% C
Previous Version Morse_QuinticSmoothed__MD_093895395358_001


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