Handle wb97x-d4#778
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JiashuLiang
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Jul 5, 2026
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| The default behavior will change to the DFT-D4 recommended convention in PySCF v2.16. | ||
| ''', FutureWarning, stacklevel=2) | ||
| return 'wb97x', False, 'd4:wb97x' |
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'd4:wb97x' refers to the D4 parameter of wb97x-v in new dftd4 version. To reproduce old behavior, we need to use 'd4:wb97x-2008'
sunqm
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Jul 10, 2026
* Handle wb97x-d4 * Update warnings for wb97x-d4 * Fix check_disp
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Corresponding to pyscf/pyscf#3224