Quantum chemistry applies quantum mechanics to the theoretical study of chemical systems. It aims, in principle, to solve the Schrödinger equation for the system under scrutiny; however, its complexity for all but the simplest of atoms or molecules requires simplifying assumptions and approximations, creating a trade-off between accuracy and computational cost.
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Research | | openScientific Reports 7, 12817
Research | | openScientific Reports 7, 7217