- #1
Mikhail_V
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HI, I want to reproduce results from the article (attached).
I need to get parameters of interaction between atoms of H2 and C6H6 for Morse equation.
I easily got results of interation between MOLECULES H2 and C6H6, shown in Table S2 'The first-principles and Morse force field (eq.1)...', but I do not know how to get parameters between ATOMS of H2 and C6H6, shown in Table S4
I used ORCA for my caclulations.
Any suggestions are welcome
I need to get parameters of interaction between atoms of H2 and C6H6 for Morse equation.
I easily got results of interation between MOLECULES H2 and C6H6, shown in Table S2 'The first-principles and Morse force field (eq.1)...', but I do not know how to get parameters between ATOMS of H2 and C6H6, shown in Table S4
I used ORCA for my caclulations.
Any suggestions are welcome
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