The Theoretical Background

molecules
cvd images
additional discussions

The Schrödinger Equation

The Born-Oppenheimer Approximation

EXERCISE 10.1: CALCULATION OF THE HARTREE-FOCK ENERGY

water

Full vs. Limited Configuration Interaction

EXERCISE 10.2: SIZE CONSISTENCY: HELIUM ATOM CLUSTER

septahelium

Møller-Plesset Perturbation Theory

EXERCISE 10.3: CORRELATION ENERGIES OF A WATER MOLECULE

water

EXERCISE 10.4: PROTON AFFINITY OF METHYL ANION

methane
methyl anion

EXERCISE 10.5: HCN GEOMETRY AND FREQUENCIES

hydrogen cyanide

The Forms of DFT Functionals

EXERCISE 10.6: ARGON DIMER BINDING ENERGY

argon dimer
argon dimer binding energy

EXERCISE 10.7: COMPARING INTEGRATION GRIDS

aluminum phosphide
silicon hydride
Si5H12 and Al4P4