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 |