Keywords: تعامل پیکربندی; Helium atom; Angular quantities; Configuration interaction;
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Keywords: تعامل پیکربندی; AC; alternating current or asymptotically correct; ADF; Amsterdam density functional; AM1; Austin model 1 semi-empirical method; au; atomic units; BBO; β-barium borate; CC; coupled-cluster; CHF; coupled Hartree-Fock; CI; configuration interaction; CNDO
Keywords: تعامل پیکربندی; Transmission phase; Quantum dots; Configuration interaction; Friedel sum rule;
Keywords: تعامل پیکربندی; Tellurium monoxide; Configuration interaction; RECP; Spin-orbit coupling; Potential energy curves; Electronic states;
Keywords: تعامل پیکربندی; Plasma spectroscopy; Transition arrays; Opacity; Emissivity; Configuration interaction; Intermediate coupling;
Keywords: تعامل پیکربندی; Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Keywords: تعامل پیکربندی; Tellurium selenide; Configuration interaction; Relativistic effective core potentials; Spin–orbit coupling; Potential energy curves; Electronic states
Keywords: تعامل پیکربندی; Electron dynamics; Core-hole; Many electron correlation; Configuration interaction; Electron trapping;
Energy levels and radiative transition rates for Ba XLVIII
Keywords: تعامل پیکربندی; Energy levels; Radiative rates; Lifetimes; Transition wavelengths; Oscillator strengths; Configuration interaction
Relativistic MR-MP energy levels: Low-lying states in the Mg isoelectronic sequence
Keywords: تعامل پیکربندی; Mg isoelectronic sequence; Energy levels; Transition wavelength; Multi-Reference Møller–Plesset; Configuration interaction; Line identification
Mutual neutralization in collisions of Li+ and Fâ
Keywords: تعامل پیکربندی; Mutual neutralization; Non-adiabatic; Configuration interaction; LiF;
Charge transfer dynamics from adsorbates to surfaces with single active electron and configuration interaction based approaches
Keywords: تعامل پیکربندی; Valence electron dynamics; Configuration interaction; Electron transfer; Time-dependent configuration interaction; Wavepacket evolution; Time-dependent Schrödinger equation;
New atomic data for Ge XX
Keywords: تعامل پیکربندی; Oscillator strengths; Transition rates; Lifetimes; Configuration interaction;
Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization
Keywords: تعامل پیکربندی; Integral direct; Local correlation; Configuration interaction;
Electron electric dipole moment and hyperfine interaction constants for ThO
Keywords: تعامل پیکربندی; Electron electric dipole moment; P,T violation; ThO molecule; Excited states; Configuration interaction; Relativistic effects; Hyperfine structure;
Ab initio CI calculations on potential energy curves of low-lying states of BrF and its cation including spin-orbit coupling
Keywords: تعامل پیکربندی; BrF; Configuration interaction; Spin-orbit coupling; Potential energy curves; Ionization energy;
SORCI for photochemical and thermal reaction paths: A benchmark study
Keywords: تعامل پیکربندی; CI; configuration interaction; DDCI; difference-dedicated configuration interaction; SORCI; Spectroscopy ORiented Configuration Interaction; CASSCF; complete active space self-consistent field; CASPT2; complete active space second order perturbation theor
Configuration interaction calculations on the cyclic carbon clusters C8, C10, Pt@C8 and Pt@C10 and their anionic forms
Keywords: تعامل پیکربندی; Configuration interaction; Carbon clusters; Metal encaged clusters; Cluster structure; Cluster geometry;
Factorization in large-scale many-body calculations
Keywords: تعامل پیکربندی; Shell model; Configuration interaction; Many-body;
Theoretical studies of the electronic spectrum of tellurium monosulfide
Keywords: تعامل پیکربندی; Tellurium monosulfide; Configuration interaction; Spin–orbit coupling; Potential energy curves; Electronic states; Spectroscopic constants
Computational nuclear quantum many-body problem: The UNEDF project
Keywords: تعامل پیکربندی; Configuration interaction; Coupled-cluster method; Density functional theory; Effective field theory; High-performance computing; Quantum Monte Carlo
Energy levels, wavelengths, and transition rates of multipole transitions (E1, E2, M1, M2) in Au67+ and Au66+ ions
Keywords: تعامل پیکربندی; Atomic structure; Oscillator strength; Transition probability; Configuration interaction; Allowed transition; Forbidden transition
Two interacting electrons confined in a 3D parabolic cylindrically symmetric potential, in presence of axial magnetic field: A finite element approach
Keywords: تعامل پیکربندی; Quantum dots; Interacting electrons; Finite elements; Configuration interaction;
Spin-orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods
Keywords: تعامل پیکربندی; Spin-orbit coupling; Electron correlation; Two-component calculation; Configuration interaction; Coupled-cluster method;
Configuration interaction study of the electronic states and spectroscopic properties of selenium monoxide
Keywords: تعامل پیکربندی; Selenium monoxide; Configuration interaction; Relativistic effective core potential; Basis set; Electronic states;
Ab initio study of the low-lying electronic states of the CaO molecule
Keywords: تعامل پیکربندی; Electronic structure calculations; Diatomic molecule; Dipole moment; Electronic excited states; Core-valence correlation; Configuration interaction;
Semiempirical configuration interaction calculations in biochemical environments: Parametrization and application to γD-crystallin, an eye-lense protein
Keywords: تعامل پیکربندی; Eye-lense protein; Optical absorption; Theory; Simulation; Semiempirical model; Charge transfer; Configuration interaction;
Excited states of pyrene excimer observed by photodissociation spectroscopy in a supersonic jet
Keywords: تعامل پیکربندی; Pyrene excimer; Photodissociation; Configuration interaction; Fluorescence dip
Padé-resummed high-order perturbation theory for nuclear structure calculations
Keywords: تعامل پیکربندی; Ab initio nuclear structure; Many-body perturbation theory; Padé approximants; Configuration interaction;
Ab initio study of the molecular vibrations and electronic structure of the X, B, D and F2Σ+ states of AlO
Keywords: تعامل پیکربندی; AlO; Ab initio; Configuration interaction; Vibrational levels; Avoided crossing; Electronic structure;
Electronic spectrum of SnC: A theoretical study
Keywords: تعامل پیکربندی; Configuration interaction; Potential energy curves; Spectroscopic constants; Spin-orbit interaction; Tin carbide;
Theoretical study of highly excited 1Σ+ and 1Πstates of NaLi and experimental observation of the interacting 51Σ+ and 61Σ+ states
Keywords: تعامل پیکربندی; NaLi; Polarisation labelling spectroscopy; Configuration interaction; Nonadiabatic interactions; Spectral perturbations;
Configuration interaction calculations of annihilation rates for positronic complexes of alkali hydrides
Keywords: تعامل پیکربندی; 31.25âv; 36.10.âk; 31.50.Bc; 33.15.Fm; Positron binding; Annihilation rates; Configuration interaction; Alkali hydrides;
Center-of-mass problem in truncated configuration interaction and coupled-cluster calculations
Keywords: تعامل پیکربندی; 21.60.De; 21.60.Cs; 02.70.-c; Ab initio nuclear structure; Configuration interaction; Coupled-cluster theory; Center-of-mass contamination;
Ab initio potentials for states of XeI, XeIâ and XeI+
Keywords: تعامل پیکربندی; Xenon; Iodine; Noble gas monohalide; Excimer; Coupled clusters; Multireference; Average coupled-pair functional; Configuration interaction; Spin-orbit coupling; Charge transfer; Relativistic effective core potential; Correlation-consistent basis set; Io
MRDCI studies on the electronic states of InBr and InBr+
Keywords: تعامل پیکربندی; Indium bromide; Electronic states; Configuration interaction; Potential energy curves; Spectroscopic constants;
A priori identification of configurational deadwood
Keywords: تعامل پیکربندی; Ab initio quantum chemistry; Electronic structure; Electron correlation; Configuration interaction; Multi-configurational valence spaces;
The electronic states of 1,2,5-oxadiazole studied by VUV absorption spectroscopy and CI, CCSD(T) and DFT methods
Keywords: تعامل پیکربندی; Excited states; Ab initio; Configuration interaction; VUV spectroscopy; Photoelectron spectroscopy; Equilibrium structures;
Influence of the atomic description and configuration interaction effects on collisional-radiative calculations of low ionized carbon plasmas
Keywords: تعامل پیکربندی; Atomic description; Configuration interaction; Plasma average ionization; Plasma radiative properties; Low temperature regime; Carbon plasmas;
Exited states of the luminescence centers in tungstate crystals
Keywords: تعامل پیکربندی; Luminescence; Vibronic; Cluster; Configuration interaction;
Synthesis, structure, linear and third-order nonlinear optical behavior of N-(3-hydroxybenzalidene)4-bromoaniline
Keywords: تعامل پیکربندی; One-photon absorption; Static second hyperpolarizability; Dynamic second hyperpolarizability; Time-dependent Hartree–Fock; Configuration interaction
Electronic states and spectroscopic properties of GeSi
Keywords: تعامل پیکربندی; GeSi; Configuration interaction; Spectroscopic parameters; Potential energy curves; Spin-orbit coupling;
Laser gain by electron collisional pumping of Ar VII–V XII
Keywords: تعامل پیکربندی; Laser gain coefficients; Configuration interaction; Oscillator strength
A theoretical and experimental study of the double photoionisation of molecular bromine and a new double ionisation mechanism
Keywords: تعامل پیکربندی; Double photoionisation; Bromine; Relativistic; Ab initio; Configuration interaction;
Electronic structure and spectroscopy of the MgO2+ cation
Keywords: تعامل پیکربندی; Ab initio calculations; Configuration interaction; Magnesium oxides; Ion-molecule reaction; Photodissociation;
A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method
Keywords: تعامل پیکربندی; Density functional theory; Configuration interaction; GUGA;
Low-lying electronic states and spectroscopic properties of InCl and InCl+
Keywords: تعامل پیکربندی; Indium chloride; Configuration interaction; Excited electronic states; Potential energy curves; Spectroscopic constants;
Response dynamics of 2-D quantum dots in the presence of time-varying fields: Anharmonicity and pulse shape effects
Keywords: تعامل پیکربندی; Artificial atoms; Configuration interaction; Confinement potential; Time-dependent Schrödinger equation (TDSE); Frequency dependent polarizabilities; Pulse shape effects; Dynamic localization;
A comparative study of single reference correlation methods of the coupled-pair type
Keywords: تعامل پیکربندی; Electron correlation; Coupled pair approximation; Coupled cluster approximation; Configuration interaction;
The accuracy of molecular bond lengths computed by multireference electronic structure methods
Keywords: تعامل پیکربندی; Bond length; Multiconfiguration self-consistent field; Multiference; Configuration interaction; Complete basis set limit; MCSCF; MR-SDCI; MR-AQCC; Re; CBS; GVB;