Repository for codes for methods in electronic structure theory
Course: Elements in Quantum Chemistry (Spring 2021)
Instructor: Dr. Rodney Bartlett
Test case: Water Molecule
File ZMAT: Z-matrix input
Integrals for the calculations are obtained from ACES II program system developed by Quantum Theory Project, University of Florida. Source: http://qtp.ufl.edu/Aces/index.shtml
- Hartree-Fock Self-Consistent Field Method (HF-SCF)
- The second-order Moller-Plesset perturbation (MP2) energy
- Excited Electronic States: CIS