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Calculated electronic structure AIMD simulation method electronic structure calculations Ab Initio Calculations of Electronic Absorption Spectra Ab initio calculation of electronic Ab initio calculations of electronic structure Ab initio electronic energy calculation Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms Active electrons, CASSCF/CASPT2 calculations Alkali electron affinities, calculation Antisymmetrized wave function, electronic structure calculations Atomic orbitals electronic structure calculations Basis Sets in the Electron-structure Calculations of Crystals Beyond Molecular Electronic Calculations Born-Oppenheimer approximation, electronic structure calculations Calculated electron densities Calculated electron densities components Calculated electron-density map Calculating electron conservation efficiencies for anaerobic growth processes Calculation of electron affinities Calculation of molecular electronic wave functions and energies Calculation of the Electronic Factor Calculations of electron-density maps Calculations, band theory localized electron Calculator, electronic Carbon clusters electronic structure calculations Catalysts, electronic structure calculations Computational methods electronic structure calculations Configuration-interaction methods electronic structure calculations Coupled-cluster theory, electron correlation configuration interaction calculations Density functional theory electronic structure calculations Density functional theory-electron spin resonance calculations Direct Calculation of Electronic Coupling Doubly excited electron configuration calculation Dyson orbitals electron propagator calculations Electron Calculations and the Analysis of Experimental Data Electron Correlation on Calculated Infrared Intensities Electron affinity, calculation Electron correlation calculations Electron correlation calculations Pauli exclusion principle Electron densities, calculation Electron density distribution, calculations Electron density distributions electrostatic potential calculations Electron density, calculation by molecular Electron distributions surface states calculation Electron energy calculations, ( Electron irradiation, energy absorbed calculation Electron pair-bond calculations Electron pairs, calculation Electron paramagnetic resonance calculation Electron repulsion integrals rapid calculation Electron spectroscopy calculations Electron spin resonance hyperfine calculations Electron transfer calculation progress Electron transfer calculations Electron transport system activity, calculating Electron-correlated calculations, nuclear Electron-correlated calculations, nuclear applications Electron-correlated calculations, nuclear chemical shifts Electron-correlated calculations, nuclear density functional theory Electron-correlated calculations, nuclear independence Electron-correlated calculations, nuclear magnetic resonance chemical Electron-correlated calculations, nuclear shifts Electron-correlated level calculations Electron-structure calculations Electronic Calculations on Large Molecules Electronic Structure Calculations Algebraic Approach Electronic Structure Calculations Numerical Approach Electronic Structure Calculations Via Density Functional Theory Electronic Structure of Naked, Ligated and Supported Transition Metal Clusters from First Principles Density Functional Calculations Electronic Wavefunctions and Calculation of Matrix Elements Electronic band structure calculations Electronic calculations for molecules Electronic calculator, significant digits Electronic charge density calculation Electronic charge distribution theoretical calculation Electronic delay storage automatic calculator Electronic excitation quantum chemical calculations Electronic numerical integrator and calculator Electronic numerical integrator and calculator ENIAC) Electronic options calculating Electronic self-consistent calculation Electronic spectra approximate calculation Electronic spectra calculated from Raman Electronic spectra, calculations Electronic states Self-consistent field calculations, electron Electronic states calculations Electronic structure calculations Electronic structure calculations - the algebraic approach Electronic structure calculations - the numerical approach Electronic structure calculations geometric optimization Electronic structure calculations thermodynamics Electronic structure calculations transition state theory Electronic structure calculations vertical ionization energy Electronic structure calculations water bonds Electronic structure calculations with Gaussian basis functions Electronic structure calculations, changes Electronic structure calculations, thiophene Electronic structure electron correlation calculations Electronic structure first-principle calculations Electronic structure geometric calculations Electronic structure minimum energy path calculations Electronic structure perturbation theory calculations Electronic structure wave-function calculations Electronic transition, calculation Electrons in Molecular Calculations Energy band calculations itinerant electrons Enthalpy predictions electronic structure calculations Entropy electronic structure calculations, free energy Free energy predictions electronic structure calculations Gaussian basis sets electronic structure calculation. LCAO Gaussian functions, electronic structure calculation Gaussian wavepacket calculations electronic states General Aspects of Quantum Chemistry and Electronic Structure Calculations Geometric calculations transition metal electronic structure H. Stoll, Electronic structure calculations for molecules containing lanthanide atoms Hamiltonian operator electronic structure calculations Hartree-Fock calculation electron density with Hartree-Fock calculations electron correlation Hydrogen bonds electronic structure calculations Imidazoles, calculations electronic structure Indolizine, calculated electron densities Infrared spectroscopy electronic structure calculations Interfacial electron transfer, calculated Isotope effects electronic structure calculations Kinetic isotope effects electronic structure calculations Magnetic properties in DKH calculations of electronic g values Many-electron local potential calculation Many-electron wave functions, electronic structure calculations Methods of electronic structure calculation Methylene electronic structure calculations Molecular orbital calculation-constrained electron diffraction Molecular orbital calculations electronic structures Molecular orbital calculations multiple electronic states Molecules, small electron-correlated calculations Multi-electron calculations Nuclear magnetic resonance chemical shifts, electron-correlated calculations Nuclear-electron attraction, electronic structure calculations One-electron calculation Organic molecules electron-correlated calculations Palladium, electronic structure calculation Pauli exclusion principle, electronic structure calculations Periodic calculations electronic structure Post-HF calculations electron correlation Post-Hartree-Fock Calculations Electron Correlation Proton Insertion in Polycrystalline WO3 Studied with Electron Spectroscopy and Semi-empirical Calculations Pyrrole electronic structure calculations Qualitative models, electronic structure calculations Quantum Chemical Calculations of Electronic Excitation Quantum mechanical calculations electronic structure Quantum mechanical calculations of electron Reaction mechanisms electron correlation calculations Reaction mechanisms electronic structure calculations Relativistic Pseudopotential Calculations for Electronic Excited States Schrodinger equation electronic structure calculations Scientific notation electronic calculators Self-consistency Hartree-Fock electronic structure calculations Self-consistent field theory Hartree-Fock electronic structure calculations Semiempirical methods of electronic structure calculation Significant figures electronic calculators and Size-consistent calculations, electron correlation Size-consistent calculations, electron correlation configuration interaction Spectra calculations electronic circular dichroism Spin-polarized electronic structure calculation Stationary points, electronic structure calculations Stokes shift calculations, electron-transfer Structure, electronic, atmospheric systems calculations The Electron Balance and Equilibrium Calculations The estimation of net atomic charges from calculated electron densities Theoretical Calculations of Electronic Spectra Theoretical calculations electronic structure Theory Periodic Electronic Structure Calculations Total electron count, calculation Transition intensities electronic structure calculations Two-electron integral calculations Wavefunction-based electron correlation calculations