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.

CURRENT ENERGY CURRENT REFERENCE ENERGY DFT FUNCTIONAL TOTAL ENERGY DFT TOTAL ENERGY DFT XC ENERGY DISPERSION CORRECTION ENERGY DOUBLE-HYBRID CORRECTION ENERGY HF TOTAL ENERGY NUCLEAR REPULSION ENERGY ONE-ELECTRON ENERGY SCF DIPOLE X SCF DIPOLE Y SCF DIPOLE Z SCF ITERATION ENERGY SCF QUADRUPOLE XX SCF QUADRUPOLE XY SCF QUADRUPOLE XZ SCF QUADRUPOLE YY SCF QUADRUPOLE YZ SCF QUADRUPOLE ZZ SCF TOTAL ENERGY TWO-ELECTRON ENERGY