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 ENERGY DFT FUNCTIONAL TOTAL ENERGY DFT TOTAL ENERGY DISPERSION CORRECTION ENERGY NUCLEAR REPULSION ENERGY ONE-ELECTRON ENERGY SCF ITERATION ENERGY SCF TOTAL ENERGY TWO-ELECTRON ENERGY