Quantum Mechanical Insights into Biological Processes at the Electronic Level - Computational Modeling of Biological Systems - page 117

Quantum Mechanical Insights into Biological
Processes at the Electronic Level

Anastassia N. Alexandrova

Abbreviations

AO Atomic orbital

AIMS Ab initio multiple spawning

BOA Born-oppenheimer approximation

BOMD Born-oppenheimer molecular dynamics

CASPT2 Complete active space perturbation theory, second order

CASSCF Complete active space self consistent field

CCSD Coupled cluster with single and double excitations

CCSD(T) Coupled cluster with single and double excitations, and triple excita-

tions treated non-variationally

CI Configuration interaction

CIS Configuration interaction with single excitations included

CISD Configuration interaction with single and double excitations included

DFT Density functional theory

EOM Equation of motion

FEP Free energy perturbation

HF Hartree-Fock

HOMO Highest occupied molecular orbital

MD Molecular dynamics

MC Monte Carlo

MO Molecular orbital

MO LCAO, Molecular orbitals written as linear combinations of atomic

orbitals