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Ion water MIDI-1 pair potential for computer-simulation

I. Černušák, A. Búcsi, and M. Urban

Department of Physical Chemistry, Faculty of Natural Sciences, Comenius University, CS-S42 15 Bratislava

 

Abstract: The F-—H20 model system was used in the test of the MIDI-1 basis as a candidate for obtaining pair potential functions in an economic way. It is shown that MIDI-1 basis augmented by diffuse functions and corrected for basis set superposition error provides pair potential energies which lead to satisfactory structural and energetic results in Monte Carlo calculations.

Full paper in Portable Document Format: 445a577.pdf

 

Chemical Papers 44 (5) 577–587 (1990)

Tuesday, May 11, 2021

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