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Description
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