Multi-configuration time-dependent Hartree (MCTDH) is a general algorithm to solve the time-dependent Schrödinger equation for multidimensional dynamical...

cluster (CC) Multi-configuration time-dependent Hartree (MCTDH,) Møller–Plesset perturbation theory (MP2, MP3, MP4, etc.) Quadratic configuration interaction...

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

quantum mechanical effects. Examples include the multi-layer multi-configuration time-dependent Hartree (MCTDH) method and the hierarchical equations of...

combination between configuration interaction (where the molecular orbitals are not varied but the expansion of the wave function) and Hartree–Fock (where there...

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy...

molecular geometry are: the Chebyshev (real) polynomial, the multi-configuration time-dependent Hartree method (MCTDH), the semiclassical method and the split...

methods, Hartree–Fock, unrestricted Hartree–Fock and restricted Hartree–Fock use a single determinant wave function. Multi-configurational self-consistent...

Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics...

"Quantum dynamical studies of the He + HeH+ reaction using multi-configuration time-dependent Hartree approach". Computational and Theoretical Chemistry. 1076:...

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

photoionization and Auger decay Wave packet dynamics (the multi-configuration time-dependent Hartree method). Chaos and statistics Structure and dynamics of...

approximations are made by applying the density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation. Molecular orbital theory...

relatively low when compared to traditional methods, such as exchange only Hartree–Fock theory and its descendants that include electron correlation. Since...

from calculations where electron correlation is introduced based on a Hartree–Fock reference wavefunction. The most recent text is by Shaik and Hiberty...

correlations, as in the case of the Hartree–Fock (HF) approximation, or converging very slowly, as in configuration interaction applications in quantum...

constructed from Hartree–Fock molecular orbitals, though other wave functions such as configuration interaction, multi-configurational self-consistent...

Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical...

as Hartree–Fock, Density functional theory (DFT), Multi-configurational self-consistent field (MCSCF), time-dependent DFT (TDDFT), configuration interaction...

is no Koopmans' theorem holding for Kohn–Sham energies, as there is for Hartree–Fock energies, which can be truly considered as an approximation for quasiparticle...

Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions". Journal of Chemical Theory and Computation...

than the Hartree–Fock exchange potential (self-energy). Therefore, loosely speaking, the GWA represents a type of dynamically screened Hartree–Fock self-energy...

theory Hartree–Fock method Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational...

multi-configurational self-consistent field (MCSCF) methods Lagrangian techniques for molecular property calculations and analytic derivatives time-independent...

superheavy elements last longer than predicted. Calculations according to the Hartree–Fock–Bogoliubov method using the non-relativistic Skyrme interaction have...

avoiding many of their weaknesses. For example, unlike the widely used Hartree–Fock molecular orbital method, Coulson–Fischer theory provides a qualitatively...

theory Hartree–Fock method Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational...

theory Hartree–Fock method Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational...

largest basis set is 6-311+G(3df,2p) used at the MP2 level of theory. A Hartree–Fock geometry optimization with the 6-31G(d) basis set used to give a geometry...

electronic energies of each element are also dependent upon additional details of the atoms (see Electron configuration § Atoms: Aufbau principle and Madelung...