import veloxchem as vlx

biphenyl_xyz_string = """
22
biphenyl
C   -0.7234    0.0003   -0.0001    
C    0.7234   -0.0002   -0.0001    
C   -1.4206   -0.9586    0.7349    
C    1.4206    0.7348    0.9586    
C   -1.4210    0.9588   -0.7350    
C    1.4211   -0.7350   -0.9588    
C   -2.8154   -0.9588    0.7350    
C    2.8155    0.7351    0.9588    
C   -2.8159    0.9586   -0.7349    
C    2.8159   -0.7348   -0.9586    
C   -3.5132   -0.0002    0.0001    
C    3.5131    0.0001    0.0001    
H   -0.8923   -1.7130    1.3131    
H    0.8924    1.3132    1.7130    
H   -0.8931    1.7134   -1.3134    
H    0.8931   -1.3134   -1.7133    
H   -3.3584   -1.7054    1.3072    
H    3.3585    1.3074    1.7051    
H   -3.3593    1.7049   -1.3070    
H    3.3593   -1.3069   -1.7051    
H   -4.5992   -0.0004    0.0002    
H    4.5992    0.0003    0.0002 
"""

molecule = vlx.Molecule.read_xyz_string(biphenyl_xyz_string)
basis = vlx.MolecularBasis.read(molecule, 'def2-svp')

scfdrv = vlx.ScfRestrictedDriver()
scfdrv.filename = 'biphenyl-scf'
scf_results = scfdrv.compute(molecule, basis)