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