# https://doi.org/10.1016/j.jnucmat.2005.01.001 # https://doi.org/10.1557/opl.2012.520 # https://doi.org/10.1103/PhysRevB.85.184103 &FORCEFIELD ZBL_SCATTERING off &SHELL O CORE_CHARGE +1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.1 K2_SPRING [eV*Angstrom^-2] 70.824 K4_SPRING [eV*Angstrom^-4] 849.888 MAX_DISTANCE [Angstrom] 0.5 &END SHELL &SHELL U CORE_CHARGE -2.84 SHELL_CHARGE +6.84 MASS_FRACTION 0.01 K2_SPRING [eV*Angstrom^-2] 171.556 K4_SPRING [eV*Angstrom^-4] 2058.672 MAX_DISTANCE [Angstrom] 0.5 &END SHELL &NONBONDED &BUCK4RANGES ATOMS O O A [eV] 20908.03 B [Angstrom^-1] 1/0.129629 C [eV*Angstrom^6] 229.04 R1 [Angstrom] 1.17 R2 [Angstrom] 1.62 R3 [Angstrom] 2.84 # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 RCUT [Angstrom] 10.4 &END BUCK4RANGES &WILLIAMS ATOMS O U A [eV] 844.41 B [Angstrom^-1] 1/0.425243 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