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semiempirical
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Definitions of semiempirical in various dictionaries:
adj - relying to some extent on observation or experiment
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Semiempirical might refer to |
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Semi-empirical quantum chemistry methods are based on the HartreeFock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full HartreeFock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. * Within the framework of HartreeFock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted. In order to correct for this loss, semi-empirical methods are parametrized, that is their results are fitted by a set of parameters, normally in such a way as to produce results that best agree with experimental data, but sometimes to agree with ab initio results. |