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Dear all, In vasp, we can use either finite displacement method (IBRION 5/6) or DFTP (IBRION7/8) to perform vibrational spectroscopy. I am aware that currently vdw correction cannot be applied...
19 January 2021 7,696 3 View
Hi, I would like to have the vdw force field parameters of different phosphate and carbonate ionic species (eg. PO4,3- / HPO4,2- / HCO3,-) for a molecular dynamics simulation. I'm not well...
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