import veloxchem as vlx

trityl_xyz_string = """
34
trityl
C              3.837154000000        -1.578667000000         1.134317000000
C              3.429696000000        -0.524846000000         0.311947000000
C              2.083489000000        -0.391503000000        -0.041747000000
C              1.134540000000        -1.318875000000         0.425075000000
C              1.551202000000        -2.370227000000         1.254286000000
C              2.898383000000        -2.500277000000         1.605686000000
C             -0.327186000000        -1.202714000000         0.083069000000
C             -1.146549000000        -0.353826000000         1.018558000000
C             -2.343395000000        -0.876520000000         1.529333000000
C             -3.137930000000        -0.110842000000         2.388251000000
C             -2.743984000000         1.183194000000         2.739141000000
C             -1.555521000000         1.713837000000         2.230387000000
C             -0.758257000000         0.951253000000         1.371325000000
C             -0.639747000000        -1.041186000000        -1.380939000000
C             -0.687506000000         0.222825000000        -1.996116000000
C             -0.965010000000         0.329587000000        -3.362405000000
C             -1.192413000000        -0.820292000000        -4.123274000000
C             -1.141136000000        -2.079319000000        -3.519065000000
C             -0.863803000000        -2.190199000000        -2.153020000000
H              4.879503000000        -1.680071000000         1.407544000000
H              4.157088000000         0.190011000000        -0.050468000000
H              1.787025000000         0.432789000000        -0.675747000000
H              0.831884000000        -3.088611000000         1.628243000000
H              3.214244000000        -3.314804000000         2.244605000000
H             -2.660384000000        -1.877113000000         1.261621000000
H             -4.059770000000        -0.520307000000         2.780667000000
H             -3.360171000000         1.775057000000         3.403550000000
H             -1.252569000000         2.717169000000         2.500590000000
H              0.155789000000         1.380721000000         0.984826000000
H             -0.510431000000         1.123813000000        -1.425001000000
H             -1.002282000000         1.304138000000        -3.831798000000
H             -1.406550000000        -0.735851000000        -5.180838000000
H             -1.314900000000        -2.969651000000        -4.109453000000
H             -0.823328000000        -3.171481000000        -1.696090000000
"""

molecule = vlx.Molecule.read_xyz_string(trityl_xyz_string)
molecule.set_multiplicity(2)
basis = vlx.MolecularBasis.read(molecule, 'CC-PVDZ')

scfdrv = vlx.ScfUnrestrictedDriver()
scfdrv.filename = 'tritylradical-uscf'
scfdrv.xcfun = 'b3lyp'
scf_results = scfdrv.compute(molecule, basis)