# https://doi.org/10.1080/1478643031000091454 # https://doi.org/10.1557/opl.2012.520 # https://doi.org/10.1103/PhysRevB.85.184103 &FORCEFIELD ZBL_SCATTERING off &CHARGE ATOM U CHARGE +3.227252 &END CHARGE &CHARGE ATOM O CHARGE -1.613626 &END CHARGE &NONBONDED &BUCK4RANGES ATOMS O O A [eV] 11272.6 B [Angstrom^-1] 1/0.1363 C [eV*Angstrom^6] 134.0 R1 [Angstrom] 1.2 R2 [Angstrom] 2.1 R3 [Angstrom] 2.6 # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 RCUT [Angstrom] 10.4 &END BUCK4RANGES &WILLIAMS ATOMS O U A [eV] 566.498 B [Angstrom^-1] 1/0.42056 C [eV*Angstrom^6] 0.0 RCUT [Angstrom] 10.4 &END WILLIAMS &WILLIAMS ATOMS U U A [eV] 0.0 B [Angstrom^-1] 0.0 C [eV*Angstrom^6] 0.0 RCUT [Angstrom] 10.4 &END WILLIAMS &END NONBONDED &SPLINE EMAX_ACCURACY [hartree] 0.02 EMAX_SPLINE [hartree] 1.0E4 EPS_SPLINE [hartree] 1.0E-7 R0_NB [Angstrom] 0.1 &END SPLINE &END FORCEFIELD