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 TOTAL GRADIENT DFT VV10 ENERGY DFT XC ENERGY DISPERSION CORRECTION ENERGY DOUBLE-HYBRID CORRECTION ENERGY GRID ELECTRONS ALPHA GRID ELECTRONS BETA GRID ELECTRONS TOTAL HF TOTAL ENERGY HF TOTAL GRADIENT HF TOTAL HESSIAN NUCLEAR REPULSION ENERGY ONE-ELECTRON ENERGY SCF ITERATIONS SCF STABILITY EIGENVALUES (array) SCF TOTAL ENERGY SCF TOTAL GRADIENT TD-fctl ROOT 0 -> ROOT m EXCITATION ENERGY - h SYMMETRY TD-fctl ROOT 0 -> ROOT m OSCILLATOR STRENGTH (LEN) - h SYMMETRY TD-fctl ROOT 0 -> ROOT m OSCILLATOR STRENGTH (VEL) - h SYMMETRY TD-fctl ROOT 0 -> ROOT m ROTATORY STRENGTH (LEN) - h SYMMETRY TD-fctl ROOT 0 -> ROOT m ROTATORY STRENGTH (VEL) - h SYMMETRY TD-fctl ROOT n TOTAL ENERGY - h SYMMETRY TWO-ELECTRON ENERGY