# RHF/6-31G* single-point energy of water. # Closed-shell singlet -> type=rhf, multiplicity=1. HF is method=hf with an # empty functional; no [tdhf] section is needed for a ground-state SCF energy. [input] system= 8 0.000000000 0.000000000 -0.041061554 1 -0.533194329 0.533194329 -0.614469223 1 0.533194329 -0.533194329 -0.614469223 charge=0 runtype=energy basis=6-31g* method=hf [guess] type=huckel [scf] multiplicity=1 type=rhf