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