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. 2021 Aug 30;14(17):4930. doi: 10.3390/ma14174930
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