import veloxchem as vlx

solute_xyz = """35
HS276
C        4.3399560215    0.0305428946    0.0828144786
C        4.4095576538    1.3683610158   -0.3235192595
H        3.5134027643    1.9937601903   -0.3924032993
N        5.5723395543    1.9197433737   -0.6488743924
C        6.6935279309    1.1757794133   -0.5864329168
H        7.6224068215    1.6875951052   -0.8616425839
C        6.7276910108   -0.1635918452   -0.2107845581
H        7.6695032300   -0.7162266137   -0.1924428573
C        5.5097537075   -0.7720747162    0.1336293537
C        5.1009824698   -2.0878240657    0.5406435604
H        5.7372998568   -2.9570654838    0.6892873628
C        3.7438801169   -2.0443763598    0.7226497610
H        3.0543062251   -2.8214265706    1.0462619034
N        3.2609508451   -0.7683360554    0.4549835483
C        1.9260075376   -0.3749845510    0.5283176588
S        0.6782993391   -1.3889716576   -0.1542613778
C        1.4061153730    0.7824770017    1.0601625728
H        2.0181143215    1.5416160613    1.5454703546
C       -0.0068851194    0.8477465652    0.9398680126
H       -0.6059313977    1.6741214421    1.3245241162
C       -0.5667478467   -0.2580211398    0.3294429618
C       -1.9604337493   -0.5533359638    0.0792123648
C       -2.5277285148   -1.7535587315   -0.3270277748
H       -1.9416881983   -2.6565543003   -0.5031604314
C       -3.9321104260   -1.6831753283   -0.4684223853
H       -4.5766877637   -2.5081858439   -0.7717042735
S       -3.1787442841    0.6764078755    0.2764099378
C       -4.4390511633   -0.4347565024   -0.1731766944
C       -5.8556810641   -0.0499048614   -0.2240721981
O       -6.7574530303   -0.7927799637   -0.5363405829
O       -6.0328437022    1.2420382988    0.1214233024
C       -7.3762795865    1.7182783197    0.1021539149
H       -8.0044633860    1.1450501374    0.8009438574
H       -7.3321515876    2.7714270760    0.4053723170
H       -7.8085678845    1.6284781442   -0.9060973811
"""

molecule = vlx.Molecule.read_xyz_string(solute_xyz)
basis = vlx.MolecularBasis.read(molecule, "def2-svp")

scf_drv = vlx.ScfRestrictedDriver()

scf_drv.potfile = "hs276-pe.pot"

scf_results = scf_drv.compute(molecule, basis)