#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
   C       -6.39157        4.17697       -0.00000
   C       -5.15443        3.53275       -0.00000
   C       -5.09377        2.13924       -0.00000
   C       -6.27026        1.38996        0.00000
   C       -7.50740        2.03418        0.00000
   C       -7.56806        3.42768        0.00000
   H       -8.53193        3.92961        0.00000
   H       -6.43884        5.26267       -0.00000
   H       -4.23782        4.11653       -0.00000
   H       -4.12990        1.63732       -0.00000
   H       -6.22300        0.30425        0.00000
   H       -8.42401        1.45040        0.00000
}

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