Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules...

the true multi-electron wave function in terms of a linear combination of Slater determinants—such as multi-configurational self-consistent field, configuration...

Multireference configuration interaction (MRCI) Multi-configurational self-consistent field (MCSCF) Post-Hartree–Fock Quadratic configuration interaction...

Hartree–Fock use a single determinant wave function. Multi-configurational self-consistent field (MCSCF) methods use several determinants and can be used...

or configuration interaction methods to improve the description of electron correlation. These methods include: Multi-configurational self-consistent field...

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

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

been shown to be possible with coupled cluster methods. multi-configurational self-consistent field (MCSCF) There are also combinations possible. E.g. one...

functions) of the self-consistent field Hamiltonian and it was at this point that molecular orbital theory became fully rigorous and consistent. This rigorous...

the problem of solving the Kohn–Sham equation has to be done in a self-consistent (i.e., iterative) way. Usually one starts with an initial guess for...

CASPTn method is usually used in conjunction with the multi-configurational self-consistent field method (MCSCF) to avoid near-degeneracy correlation effects...

just Slater determinants can also be used as a basis in multi-configurational self-consistent field computations. In atomic structure, a CSF is an eigenstate...

and eighteen electrons in a shell form stable configurations. Bury proposed that the electron configurations in transitional elements depended upon the valence...

active space (CAS) and multi-configurational self-consistent field calculations Coupled cluster calculations Quadratic configuration interaction (QCI) methods...

quantum Monte Carlo Multi-configurational self-consistent field (MCSCF including CASSCF and RASSCF) Multi-reference configuration interaction (MRCI) n-electron...

by solving the Dyson equation once the self-energy of the system is known. For real systems like solids, the self-energy is a very complex quantity and...

recovered with good accuracy by means of perturbative evaluations, such as CASPT2 and NEVPT. CASSCF Multi-configurational self-consistent field (MCSCF) v t e...

approaches all share the common use of the Monte Carlo method to handle the multi-dimensional integrals that arise in the different formulations of the many-body...

Stefan (2019-03-12). "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics...

Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods...

Stefan (2019-03-12). "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics...

augmented plane-waves, currently interfaced with WIEN2k GPAW GREEN - fully self-consistent GW in Gaussian basis for molecules and solids Molgw - small gaussian...

and multi-configurational self-consistent field (MCSCF). Correlation corrections after these SCF calculations can be estimated by configuration interaction...

Hafeez Qureshi Multi-angle light scattering Multi-configuration time-dependent Hartree Multi-configurational self-consistent field Multi-object APO Radial...

Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods...

Density functional theory (DFT), Multi-configurational self-consistent field (MCSCF), time-dependent DFT (TDDFT), configuration interaction (CI), second order...

Luttinger, W. Kohn (1955). "Motion of Electrons and Holes in Perturbed Periodic Fields". Physical Review. 97 (4): 869–883. Bibcode:1955PhRv...97..869L. doi:10...

Bond Self-Consistent Field (VBSCF) method", Chemical Physics Letters 76, 138–142, 1980. J. H. van Lenthe, G. G. Balint-Kurti, "The Valence Bond Self-Consistent...

1007/s00706-007-0798-8. S2CID 97222411. "Correlation consistent Composite Approach (ccCA)". NWChem. "GAMESS Correlation consistent Composite Approach (ccCA)" (PDF). Gordon...

of time-dependent potentials, such as electric or magnetic fields. The effect of such fields on molecules and solids can be studied with TDDFT to extract...