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Allegro
Allegro
 
 
DFTB
DFTB
 
 
DeePMD
DeePMD
 
 
NNP/bulkH2O-jcp2020-cnnp
NNP/bulkH2O-jcp2020-cnnp
 
 
NequIP
NequIP
 
 
forcefield_section
forcefield_section
 
 
xc_section
xc_section
 
 
ALL_BASIS_SETS
ALL_BASIS_SETS
 
 
ALL_POTENTIALS
ALL_POTENTIALS
 
 
AcPP1_POTENTIALS
AcPP1_POTENTIALS
 
 
BASIS_ADMM
BASIS_ADMM
 
 
BASIS_ADMM_MOLOPT
BASIS_ADMM_MOLOPT
 
 
BASIS_ADMM_UZH
BASIS_ADMM_UZH
 
 
BASIS_ADMM_ae
BASIS_ADMM_ae
 
 
BASIS_LRIGPW_AUXMOLOPT
BASIS_LRIGPW_AUXMOLOPT
 
 
BASIS_MINBAS
BASIS_MINBAS
 
 
BASIS_MINIX
BASIS_MINIX
 
 
BASIS_MOLOPT
BASIS_MOLOPT
 
 
BASIS_MOLOPT_AcPP1
BASIS_MOLOPT_AcPP1
 
 
BASIS_MOLOPT_LnPP1
BASIS_MOLOPT_LnPP1
 
 
BASIS_MOLOPT_LnPP2
BASIS_MOLOPT_LnPP2
 
 
BASIS_MOLOPT_PSI
BASIS_MOLOPT_PSI
 
 
BASIS_MOLOPT_UCL
BASIS_MOLOPT_UCL
 
 
BASIS_MOLOPT_UZH
BASIS_MOLOPT_UZH
 
 
BASIS_PERIODIC_GW
BASIS_PERIODIC_GW
 
 
BASIS_RI_MOLOPT
BASIS_RI_MOLOPT
 
 
BASIS_RI_cc-TZ
BASIS_RI_cc-TZ
 
 
BASIS_SET
BASIS_SET
 
 
BASIS_ZIJLSTRA
BASIS_ZIJLSTRA
 
 
BASIS_ccGRB_UZH
BASIS_ccGRB_UZH
 
 
BASIS_def2_QZVP_RI_ALL
BASIS_def2_QZVP_RI_ALL
 
 
BASIS_pob
BASIS_pob
 
 
ECP_POTENTIALS
ECP_POTENTIALS
 
 
ECP_POTENTIALS_pob-TZVP-rev2
ECP_POTENTIALS_pob-TZVP-rev2
 
 
EMSL_BASIS_SETS
EMSL_BASIS_SETS
 
 
GTH_BASIS_SETS
GTH_BASIS_SETS
 
 
GTH_POTENTIALS
GTH_POTENTIALS
 
 
GTH_SOC_POTENTIALS
GTH_SOC_POTENTIALS
 
 
HFX_BASIS
HFX_BASIS
 
 
HF_POTENTIALS
HF_POTENTIALS
 
 
LnPP1_POTENTIALS
LnPP1_POTENTIALS
 
 
LnPP2_POTENTIALS
LnPP2_POTENTIALS
 
 
MM_POTENTIAL
MM_POTENTIAL
 
 
NLCC_POTENTIALS
NLCC_POTENTIALS
 
 
POTENTIAL
POTENTIAL
 
 
POTENTIAL_UZH
POTENTIAL_UZH
 
 
README.md
README.md
 
 
dftd3.dat
dftd3.dat
 
 
nm12_parameters.xml
nm12_parameters.xml
 
 
rVV10_kernel_table.dat
rVV10_kernel_table.dat
 
 
t_c_g.dat
t_c_g.dat
 
 
t_sh_p_s_c.dat
t_sh_p_s_c.dat
 
 
vdW_kernel_table.dat
vdW_kernel_table.dat
 
 
xTB_parameters
xTB_parameters
 
 

README.md

Curated Collection of Parameter Data Files

Note that some files are copies of other. Please run make data to reconcile.