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I think currently I think that Initially it was designed for preparing data for reaction (combustion etc) , in which case we more focus small molecules and Gaussian is more commonly used than VASP. If you still want use VASP, some modifications're needed and PRs are welcome. |
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Can VASP can be used to do fp calculation in dpgen init_reaction?
If VASP can be used, then what are the differences between VASP and Gaussian in these types of fp calculations?
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