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Ab initio quantum chemistry

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Summary

Electronic-structure methods derived from an explicit Hamiltonian without fitting the central result to the same target data, while still using finite bases and approximations.

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Electronic-structure calculationAb initio quantum chemistry

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This is an authored directed relation from the source endpoint to the target endpoint.

Authored explanation

Ab initio methods form a broad class of electronic-structure calculations distinguished from empirical or semiempirical parametrizations.

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Ab initio quantum chemistryConfiguration interaction

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Authored explanation

Configuration interaction expands a state in determinants or configuration state functions within a finite one-particle basis.

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Ab initio quantum chemistryCoupled-cluster method

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Authored explanation

Coupled-cluster theory uses an exponential excitation operator and size-extensive truncation hierarchy.

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Ab initio quantum chemistryHartree–Fock method

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Authored explanation

Hartree–Fock is an ab initio mean-field method and a reference for many correlated wavefunction approaches.

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