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* Short range bond correction for vdW D3 method, parameterize general formula * gCP potentials input * gCP energy/forces * Debug forces * gCP method * Update to latest trunk version * Adjust input interface * Copyright banner and remove replicated file
62 lines
1.9 KiB
Text
62 lines
1.9 KiB
Text
&XC
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&XC_FUNCTIONAL NONE
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&END XC_FUNCTIONAL
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&HF
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&SCREENING
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EPS_SCHWARZ 1.0E-12
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&END
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&END
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&vdW_POTENTIAL
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DISPERSION_FUNCTIONAL PAIR_POTENTIAL
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&PAIR_POTENTIAL
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TYPE DFTD3(BJ)
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D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149
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PARAMETER_FILE_NAME dftd3.dat
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SHORT_RANGE_CORRECTION TRUE
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SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75
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&END PAIR_POTENTIAL
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&END vdW_POTENTIAL
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&gcp_potential
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GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526
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DELTA_ENERGY H 0.04240
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DELTA_ENERGY He 0.02832
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DELTA_ENERGY Li 0.17787
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DELTA_ENERGY Be 0.17160
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DELTA_ENERGY B 0.22424
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DELTA_ENERGY C 0.27995
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DELTA_ENERGY N 0.35791
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DELTA_ENERGY O 0.47901
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DELTA_ENERGY F 0.63852
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DELTA_ENERGY Ne 0.83235
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DELTA_ENERGY Na 1.11411
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DELTA_ENERGY Mg 1.27115
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DELTA_ENERGY Al 1.44695
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DELTA_ENERGY Si 1.61098
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DELTA_ENERGY P 1.76661
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DELTA_ENERGY S 1.98823
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DELTA_ENERGY Cl 2.22845
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DELTA_ENERGY Ar 2.48796
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DELTA_ENERGY K 0.37425
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DELTA_ENERGY Ca 0.46097
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DELTA_ENERGY Sc 0.44489
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DELTA_ENERGY Ti 0.40499
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DELTA_ENERGY V 0.37841
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DELTA_ENERGY Cr 0.37344
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DELTA_ENERGY Mn 0.36125
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DELTA_ENERGY Fe 0.36001
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DELTA_ENERGY Co 0.36293
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DELTA_ENERGY Ni 0.24380
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DELTA_ENERGY Cu 0.40530
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DELTA_ENERGY Zn 0.39651
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DELTA_ENERGY Ga 0.35002
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DELTA_ENERGY Ge 0.34578
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DELTA_ENERGY As 0.34953
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DELTA_ENERGY Se 0.36731
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DELTA_ENERGY Br 0.38201
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DELTA_ENERGY Kr 0.39971
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&END GCP_POTENTIAL
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&END XC
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