Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer...

Full configuration interaction (or full CI) is a linear variational approach which provides numerically exact solutions (within the infinitely flexible...

quantum chemistry, the multireference configuration interaction (MRCI) method consists of a configuration interaction expansion of the eigenstates of the...

Quadratic configuration interaction (QCI) is an extension of configuration interaction that corrects for size-consistency errors in single and double excitation...

the price of added computational cost. Configuration interaction (CI) Coupled cluster (CC) Multi-configuration time-dependent Hartree (MCTDH,) Møller–Plesset...

In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure)...

molecular orbitals, though other wave functions such as configuration interaction, multi-configurational self-consistent field, or Brueckner orbitals can also...

September 2020. configuration interaction is crucial in more than 30% of cases since its consideration leads to another ground-state configuration. All sources...

possible energy. This method can be considered a combination between configuration interaction (where the molecular orbitals are not varied but the expansion...

Møller–Plesset perturbation theory (MPn) Configuration interaction (CI) Coupled cluster (CC) Quadratic configuration interaction (QCI) Quantum chemistry composite...

contrast to some of the traditional wavefunction-based methods like configuration interaction or coupled cluster theory). In the current DFT approach it is...

determinants—such as multi-configurational self-consistent field, configuration interaction, quadratic configuration interaction, and complete active space...

including: configuration interaction (CI) One of the most important methods for correcting for the missing correlation is the configuration interaction (CI)...

Hartree–Fock (HF) approximation, or converging very slowly, as in configuration interaction applications in quantum chemistry. Quantum Monte Carlo is a way...

of the electron correlation problem through the multireference configuration interaction, coupled cluster and associated methods. Integral-direct local...

Møller–Plesset perturbation theory Coupled cluster CASSCF Multireference configuration interaction methods Symmetry-adapted perturbation theory Several methods are...

the atomic Hamiltonian, is approximated by an expansion (see configuration interaction expansion and basis set) into linear combinations of anti-symmetrized...

Møller–Plesset perturbation theory, multi-configurational self-consistent field, configuration interaction, and time-dependent density functional theory...

plane, as if they resided in a metal. Chemistry portal Cis effect Configuration interaction Coupled cluster Frontier molecular orbital theory Ligand field...

as Møller–Plesset perturbation theory, and Coupled cluster and Configuration interaction theories. In 1929 John C. Slater derived expressions for diagonal...

notation. The interaction calculus defines reduction on configurations in more details than seen from graph rewriting defined on interaction nets. Namely...

density functional theory (TDDFT) Configuration interaction: CIS, CIS(D), QCIS(D), quadratic configuration interaction (QCISD(T)), RI-CIS(D) Quantum chemistry...

Many-body perturbation theory and Green's function-based methods Configuration interaction Coupled cluster Various Monte-Carlo approaches Density functional...

molecular electronic wave function do not have orbitals (see configuration interaction). Molecular orbitals are, in general, delocalized throughout the...

correction often applied in calculations using the method of truncated configuration interaction, which is one of several post-Hartree–Fock ab initio quantum chemistry...

process known as including electronic correlation. Methods like configuration interaction (CI) build a more accurate wavefunction by combining the ground...

(MCSCF) theory, selected configuration interaction (CI), Møller–Plesset perturbation theory (MP2, MP3, MP4), configuration interaction (CISD, CISDT, CISDTQ)...

absorption spectrum by the Coulomb interaction with the core hole. Multi-electron excitations and configuration interaction between many body final states...

2nd order vibrational perturbation theory (VPT2) or vibrational configuration interaction theory (VCI). In an infrared spectrum the intensity of an absorption...

technology Chemical ionization, a technique used in mass spectrometry Configuration interaction, a post-Hartree–Fock method used in computational chemistry Contextual...