Ele­ctronic Structure So­ftware with Gaussian Based Basis-sets

Scientific/Technical Topics

• Quantum chemistry codes - Output files and presentation of data
• Methods: Hartree-Fock and Density Functional Theory 
• Single-point energies (self-consistent field), Basis-sets
•  Ionic forces and geometry optimization (minimization routines)
• Transition state search
• Hessian and vibrational properties