Default initial guess:convergedSCFenergy=-0.521792378127812<S^2>=4.6629367e-152S+1=1***MOenergy***alpha|beta alpha|betaMO#1energy=-1.19356543325823|-1.19356543325823occ=1|1MO#2energy=-0.0986706198268508|-0.09867061982685occ=1|1MO#3energy=0.416828469148984|0.416828469148984occ=0|0MO#4energy=2.3763022205863...
表示16核并行。SCF 2圈收敛 Total Energy Delta E RMS |[F,P]| @RHF iter 0: -76...
DEBUG, **kwargs): '''Analyze the given SCF object: print orbital energies, occupancies; print orbital coefficients; Occupancy for each irreps; Mulliken population analysis ''' from pyscf.lo import orth from pyscf.tools import dump_mat mol = mf.mol if not mol.symmetry: return hf.analyze(...