Buckingham potential in CP2K

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elephant gogogo!

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Dec 2, 2022, 5:17:14 PM12/2/22

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Hello everyone, I have found this potential in the literature, I have found BMHFTD in NONBONDED(FIST) very suitble. I have found the last 2 terms, Vdisp can be found in the red block. The Vpol can be setted as DIPOLE. But how can I set the first 2 terms?

Thank you very much!

Matt Watkins

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Dec 5, 2022, 4:52:30 AM12/5/22

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I know the Buckingham potential as what is called 'Williams' in cp2k

https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/WILLIAMS.html

there is also a buck4ranges potential

https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/BUCK4RANGES.html

or the genpot potential you could put together to get your desired interaction.

Matt

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