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Chemistry LibreTexts

11: Computational Quantum Chemistry

Computational chemistry is the field of chemistry that uses mathematical approximations and computer programs to solve problems of chemical interest. Quantum chemistry is a subfield that addresses the equations and approximations derived from the postulates of quantum mechanics; specifically involving solving the Schrödinger equation for molecular systems. Quantum chemistry is typically separated into ab initiowhich uses methods that do not include any empirical parameters or experimental data and semi-empirical which do.