SCF

Performs self consistent field (Hartree-Fock and Density Functional Theory) computations. These are the starting points for most computations, so this code is called in most cases.

DFT FUNCTIONAL TOTAL ENERGY DFT TOTAL ENERGY DFT XC ENERGY DISPERSION CORRECTION ENERGY DOUBLE-HYBRID CORRECTION ENERGY EFP IND ENERGY EFP TOTAL ENERGY HF TOTAL ENERGY NUCLEAR REPULSION ENERGY ONE-ELECTRON ENERGY PCM POLARIZATION ENERGY SCF DIPOLE X SCF DIPOLE Y SCF DIPOLE Z SCF ITERATION ENERGY SCF ITERATIONS SCF QUADRUPOLE XX SCF QUADRUPOLE XY SCF QUADRUPOLE XZ SCF QUADRUPOLE YY SCF QUADRUPOLE YZ SCF QUADRUPOLE ZZ SCF STABILITY EIGENVALUES (array) TWO-ELECTRON ENERGY