| LCAO | Linear Combination of Atomic Orbitals |
| MD | Molecular Dynamics |
| DNA | Deoxyribonucleic Acid |
| TB | Tight Binding |
| IP-EOMCCSD | Ionization Potential Equation of Motion |
| Coupled Cluster with Singles and Doubles | |
| CR-EOMCCSD(T) | Completely Renormalized Equation Of Motion |
| Coupled Cluster with Singles, Doubles, and non-Iterative Triples | |
| RMSPE | Root Mean Square Percentage Error |
| HOMO | Highest Occupied Molecular Orbital |
| LUMO | Lowest Unoccupied Molecular Orbital |