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A configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. It is constructed to have the same quantum numbers as the wavefunction, Ψ {\displaystyle \Psi } , of the system being studied.
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the
It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule. In an MCSCF calculation, the set of coefficients of both the CSFs or determinants and the basis functions in the molecular orbitals are varied to obtain the total electronic ...
[citation needed] Partition functions are functions of the thermodynamic state variables, such as the temperature and volume. Most of the aggregate thermodynamic variables of the system, such as the total energy , free energy , entropy , and pressure , can be expressed in terms of the partition function or its derivatives .
It is a special case of the configuration interaction method in which all Slater determinants (or configuration state functions, CSFs) of the proper symmetry are included in the variational procedure (i.e., all Slater determinants obtained by exciting all possible electrons to all possible virtual orbitals, orbitals which are unoccupied in the electronic ground state configuration).
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In atomic structure theory, calculations may be for a spectrum with many excited energy levels, and consequently, the Hartree–Fock method for atoms assumes the wave function is a single configuration state function with well-defined quantum numbers and that the energy level is not necessarily the ground state.
The Federal Bureau of Investigation on Friday ordered the transfer of 1,500 staffers out of its Washington headquarters, two sources familiar with the orders told Reuters. Some 1,000 of the ...