#Test for DFT benzene optimization
#first: conda activate psi4-conda
#run by psi4 input -n 4 output

memory 6 GB
set basis  6-31G

molecule {
0 1 #charge, multiplicity 1=singlet
pubchem:benzene
}

set freeze_core True
set cubeprop_tasks ['frontier_orbitals']
E, wfn = optimize('b3lyp', return_wfn=True)
cubeprop(wfn)
#molden(wfn, 'testcube.molden')