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Some sections in the restart file i.e. &VELOCITY 4.7881176886552909E-05 3.8830873531258781E-05 3.5516214911924149E-04 -1.7655812050904643E-04 -1.1969433249073194E-05 2.3291709597194642E-04 9.9546839712300560E-06 -6.7196397419956914E-05 6.8007594046185806E-05 1.1744969480889136E-06 9.3343337369569500E-05 1.5693104928240497E-04 &POTENTIAL 2 5 0.4100000000000000E+00 1 -0.6392081810000000E+01 2 0.3395386400000000E+00 2 0.1521898983000000E+02 -0.4934523210000000E+01 0.6370442080000000E+01 0.3784741600000000E+00 1 0.4338775270000000E+01 # Potential name: GTH-PBE-Q7 for symbol: CL # Potential read from the potential filename: ./GTH_POTENTIALS &END POTENTIAL
cannot be parsed correctly. possible issue the first letter / symbol of each line is used as key
"basis_set": "DZVP-MOLOPT-SR-GTH", "potential": [ "GTH-PBE-q7", { "2": [ 5, null ], "0": [ [ 0.41, 1, -6.39208181 ], [ 0.33953864, 2, 15.21898983, -4.93452321 ], 6.37044208, [ 0.37847416, 1, 4.33877527 ] ] } ], "_": "Cl" } ], "to
The text was updated successfully, but these errors were encountered:
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Some sections in the restart file i.e.
&VELOCITY
4.7881176886552909E-05 3.8830873531258781E-05 3.5516214911924149E-04
-1.7655812050904643E-04 -1.1969433249073194E-05 2.3291709597194642E-04
9.9546839712300560E-06 -6.7196397419956914E-05 6.8007594046185806E-05
1.1744969480889136E-06 9.3343337369569500E-05 1.5693104928240497E-04
&POTENTIAL
2 5
0.4100000000000000E+00 1 -0.6392081810000000E+01
2
0.3395386400000000E+00 2 0.1521898983000000E+02 -0.4934523210000000E+01
0.6370442080000000E+01
0.3784741600000000E+00 1 0.4338775270000000E+01
# Potential name: GTH-PBE-Q7 for symbol: CL
# Potential read from the potential filename: ./GTH_POTENTIALS
&END POTENTIAL
cannot be parsed correctly. possible issue the first letter / symbol of each line is used as key
The text was updated successfully, but these errors were encountered: