Chemical Physics, ISSN 0301-0104, 02/2009, Volume 356, Issue 1-3, pp. 98 - 109

In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the...

Density fitting | Parallel electronic structure | Hybrid DFT | Hartree–Fock | Numerical integration | Hartree-Fock | AUXILIARY BASIS-SETS | PLESSET PERTURBATION-THEORY | DENSITY-FUNCTIONAL CALCULATIONS | DIRECT SCF | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FAST MULTIPOLE METHOD | ZETA-VALENCE QUALITY | PSEUDOSPECTRAL METHOD | GAUSSIAN-BASIS SETS | IDENTITY APPROXIMATION | ELECTRONIC-STRUCTURE | Algorithms

Density fitting | Parallel electronic structure | Hybrid DFT | Hartree–Fock | Numerical integration | Hartree-Fock | AUXILIARY BASIS-SETS | PLESSET PERTURBATION-THEORY | DENSITY-FUNCTIONAL CALCULATIONS | DIRECT SCF | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FAST MULTIPOLE METHOD | ZETA-VALENCE QUALITY | PSEUDOSPECTRAL METHOD | GAUSSIAN-BASIS SETS | IDENTITY APPROXIMATION | ELECTRONIC-STRUCTURE | Algorithms

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 09/2019, Volume 40, Issue 25, pp. 2216 - 2226

We present our implementation autoCAS for fully automated multiconfigurational calculations, which we also make available free of charge on our webpages. The...

quantum chemical calculations | CASSCF | ab initio calculations | CONFIGURATION-INTERACTION | STATE PERTURBATION-THEORY | AB-INITIO CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | QUANTUM INFORMATION | MATRIX RENORMALIZATION-GROUP | TRANSITION-METAL | MOLECULAR ELECTRONIC WAVEFUNCTIONS | ATOMS | ACTIVE SPACE | SPACE SCF METHOD

quantum chemical calculations | CASSCF | ab initio calculations | CONFIGURATION-INTERACTION | STATE PERTURBATION-THEORY | AB-INITIO CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | QUANTUM INFORMATION | MATRIX RENORMALIZATION-GROUP | TRANSITION-METAL | MOLECULAR ELECTRONIC WAVEFUNCTIONS | ATOMS | ACTIVE SPACE | SPACE SCF METHOD

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 131, Issue 22, p. 224321

A benchmark theoretical study of the electronic ground state and of the vertical and adiabatic singlet-triplet (ST) excitation energies of benzene (n=1) and...

HF calculations | ground states | molecular configurations | POLYCYCLIC AROMATIC-HYDROCARBONS | potential energy functions | triplet state | POINT CONFORMATIONAL-ANALYSIS | coupled cluster calculations | perturbation theory | SCF calculations | UP IONIZATION BANDS | wave functions | COUPLED-CLUSTER THEORY | molecular electronic states | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DIFFUSE INTERSTELLAR BANDS | VALENCE ONE-ELECTRON | 2ND-ORDER PERTURBATION-THEORY | GENERALIZED GRADIENT APPROXIMATION | extrapolation | electron correlations | vibrational states | THIN-FILM TRANSISTORS | orbital calculations | organic compounds | DENSITY-FUNCTIONAL THEORY

HF calculations | ground states | molecular configurations | POLYCYCLIC AROMATIC-HYDROCARBONS | potential energy functions | triplet state | POINT CONFORMATIONAL-ANALYSIS | coupled cluster calculations | perturbation theory | SCF calculations | UP IONIZATION BANDS | wave functions | COUPLED-CLUSTER THEORY | molecular electronic states | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DIFFUSE INTERSTELLAR BANDS | VALENCE ONE-ELECTRON | 2ND-ORDER PERTURBATION-THEORY | GENERALIZED GRADIENT APPROXIMATION | extrapolation | electron correlations | vibrational states | THIN-FILM TRANSISTORS | orbital calculations | organic compounds | DENSITY-FUNCTIONAL THEORY

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 03/2009, Volume 130, Issue 12, pp. 124308 - 124308-7

The accuracy of core excitation energies and core electron binding energies computed within a Δ self-consistent-field framework is assessed. The variational...

HOLE STATES | CHEMICAL-SHIFTS | ACCURATE CALCULATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | X-RAY-ABSORPTION | ELECTRON BINDING-ENERGIES | LIMITED CI CALCULATIONS | binding energy | X-ray absorption spectra | excited states | density functional theory | variational techniques | K-SHELL EXCITATION | orbital calculations | BLUE COPPER SITE | BASIS-SETS | organic compounds | SCF calculations | DENSITY-FUNCTIONAL THEORY | EXCITED STATES | EXCITATION | DENSITY FUNCTIONAL METHOD | ORGANIC COMPOUNDS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | BINDING ENERGY | SELF-CONSISTENT FIELD | TIME DEPENDENCE | X-RAY SPECTRA

HOLE STATES | CHEMICAL-SHIFTS | ACCURATE CALCULATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | X-RAY-ABSORPTION | ELECTRON BINDING-ENERGIES | LIMITED CI CALCULATIONS | binding energy | X-ray absorption spectra | excited states | density functional theory | variational techniques | K-SHELL EXCITATION | orbital calculations | BLUE COPPER SITE | BASIS-SETS | organic compounds | SCF calculations | DENSITY-FUNCTIONAL THEORY | EXCITED STATES | EXCITATION | DENSITY FUNCTIONAL METHOD | ORGANIC COMPOUNDS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | BINDING ENERGY | SELF-CONSISTENT FIELD | TIME DEPENDENCE | X-RAY SPECTRA

Journal Article

5.
Molecular wave functions and properties

: tabulated from SCF calculations in a Gaussian basis set

1972, 42,T-386,R-4

Book

6.
Full Text
Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2018, Volume 14, Issue 8, pp. 4139 - 4150

We present the rank-reduced full configuration interaction (RR-FCI) method, a variational approach for the calculation of extremely large full configuration...

INTERACTION ALGORITHM | FCI CALCULATIONS | MATRIX RENORMALIZATION-GROUP | QUANTUM-CHEMISTRY | WAVE-FUNCTIONS | CI METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BILLION LIMIT | SPACE SCF METHOD | EXCITED-STATES | MOLECULES | Matrix algebra | Mathematical analysis | Aromatic compounds | Graphics processing units | Determinants | Wave functions | Configuration interaction | Matrix methods | Atomic energy levels | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

INTERACTION ALGORITHM | FCI CALCULATIONS | MATRIX RENORMALIZATION-GROUP | QUANTUM-CHEMISTRY | WAVE-FUNCTIONS | CI METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BILLION LIMIT | SPACE SCF METHOD | EXCITED-STATES | MOLECULES | Matrix algebra | Mathematical analysis | Aromatic compounds | Graphics processing units | Determinants | Wave functions | Configuration interaction | Matrix methods | Atomic energy levels | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2019, Volume 15, Issue 3, pp. 1593 - 1604

Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals....

FUNCTIONAL THEORY | MOLECULAR-ORBITAL METHODS | INDEPENDENT-PARTICLE-MODEL | EXTENDED HUCKEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | SCF CALCULATIONS | DENSITY-MATRIX MINIMIZATION | HARTREE-FOCK | KOHN-SHAM ORBITALS | LESS-THAN | Electronic structure | Mathematical analysis | Self consistent fields | Molecular orbitals | Density | Superposition (mathematics) | Convergence

FUNCTIONAL THEORY | MOLECULAR-ORBITAL METHODS | INDEPENDENT-PARTICLE-MODEL | EXTENDED HUCKEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | SCF CALCULATIONS | DENSITY-MATRIX MINIMIZATION | HARTREE-FOCK | KOHN-SHAM ORBITALS | LESS-THAN | Electronic structure | Mathematical analysis | Self consistent fields | Molecular orbitals | Density | Superposition (mathematics) | Convergence

Journal Article

PHYSICAL REVIEW A, ISSN 1050-2947, 12/2013, Volume 88, Issue 6

We have extended the convergent close-couplingmethod to investigate electron scattering from the vibrationally excited molecular hydrogen ion H-2(+), within...

CROSS-SECTIONS | IMPACT DISSOCIATION | MOLECULE-ION | SET SCF MOS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CLOSE-COUPLING METHOD | OPTICS | IONIZATION | COLLISIONS

CROSS-SECTIONS | IMPACT DISSOCIATION | MOLECULE-ION | SET SCF MOS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CLOSE-COUPLING METHOD | OPTICS | IONIZATION | COLLISIONS

Journal Article

Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2017, Volume 1116, pp. 73 - 85

In this paper we complete our studies of the bonding in the ClF series, characterizing the structures and energetics of the ground and low-lying excited states...

Recoupled pair bonding | Hypervalent molecules | Electron affinities | Bond energies | Generalized valence bond theory | Coupled cluster methods | Chlorine fluoride anions | SCF METHOD | CORRELATED MOLECULAR CALCULATIONS | ATOMS ALUMINUM | CHEMISTRY, PHYSICAL | CHLORINE TRIFLUORIDE | VIBRATIONAL-SPECTRA | FLUORIDES CLFN | GAUSSIAN-BASIS SETS | VALENCE | COUPLED-CLUSTER THEORY | ELECTRONIC-STRUCTURE

Recoupled pair bonding | Hypervalent molecules | Electron affinities | Bond energies | Generalized valence bond theory | Coupled cluster methods | Chlorine fluoride anions | SCF METHOD | CORRELATED MOLECULAR CALCULATIONS | ATOMS ALUMINUM | CHEMISTRY, PHYSICAL | CHLORINE TRIFLUORIDE | VIBRATIONAL-SPECTRA | FLUORIDES CLFN | GAUSSIAN-BASIS SETS | VALENCE | COUPLED-CLUSTER THEORY | ELECTRONIC-STRUCTURE

Journal Article

CHEMPHYSCHEM, ISSN 1439-4235, 09/2017, Volume 18, Issue 17, pp. 2409 - 2417

Molecular systems in which two simple -electron species, acetylene and ethylene, are linked by a cation located between them are analyzed in this study. In...

ENERGY | ACETYLENE COMPLEXES | APPROXIMATION | TRANSITION-STATE METHOD | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | noncovalent interactions | hydrogen bonds | 2ND-ORDER PERTURBATION-THEORY | gold | DENSITY | lithium | ab initio calculations | BASIS-SETS | INTERMOLECULAR INTERACTIONS | SPACE SCF METHOD

ENERGY | ACETYLENE COMPLEXES | APPROXIMATION | TRANSITION-STATE METHOD | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | noncovalent interactions | hydrogen bonds | 2ND-ORDER PERTURBATION-THEORY | gold | DENSITY | lithium | ab initio calculations | BASIS-SETS | INTERMOLECULAR INTERACTIONS | SPACE SCF METHOD

Journal Article

Theoretical Chemistry Accounts, ISSN 1432-881X, 6/2015, Volume 134, Issue 6, pp. 1 - 13

New types of bond function (BF) basis sets are proposed and tested for quantum chemical applications. First, BF basis sets constituted of conventional...

Polarization functions | Theoretical and Computational Chemistry | Chemistry | Ellipsoidal Gaussian functions | Physical Chemistry | Atomic/Molecular Structure and Spectra | Inorganic Chemistry | Bond functions | Unconventional basis functions | Organic Chemistry | POLYATOMIC-MOLECULES | MOLECULAR-ORBITAL METHODS | CHEMISTRY, PHYSICAL | SPLIT-VALENCE | WAVE-FUNCTIONS | ATOMS LI | ABINITIO SCF CALCULATIONS | ZETA VALENCE QUALITY | GEOMETRY OPTIMIZATION | POLARIZATION | GAUSSIAN-BASIS SETS

Polarization functions | Theoretical and Computational Chemistry | Chemistry | Ellipsoidal Gaussian functions | Physical Chemistry | Atomic/Molecular Structure and Spectra | Inorganic Chemistry | Bond functions | Unconventional basis functions | Organic Chemistry | POLYATOMIC-MOLECULES | MOLECULAR-ORBITAL METHODS | CHEMISTRY, PHYSICAL | SPLIT-VALENCE | WAVE-FUNCTIONS | ATOMS LI | ABINITIO SCF CALCULATIONS | ZETA VALENCE QUALITY | GEOMETRY OPTIMIZATION | POLARIZATION | GAUSSIAN-BASIS SETS

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 03/2010, Volume 132, Issue 12, pp. 124102 - 124102-7

A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is...

METHYLENEIMINE | PLESSET PERTURBATION-THEORY | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | potential energy surfaces | WAVE-FUNCTIONS | vibrational states | HARMONIC FORCE-FIELD | MC-SCF | RESOLUTION INFRARED-SPECTRUM | CH2NH | BASIS-SETS | SCF calculations | FLUOROFORM

METHYLENEIMINE | PLESSET PERTURBATION-THEORY | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | potential energy surfaces | WAVE-FUNCTIONS | vibrational states | HARMONIC FORCE-FIELD | MC-SCF | RESOLUTION INFRARED-SPECTRUM | CH2NH | BASIS-SETS | SCF calculations | FLUOROFORM

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 08/2012, Volume 137, Issue 6, p. 064112

A methodology for the rigorous nonperturbative derivation of magnetic pseudospin Hamiltonians of mononuclear complexes and fragments based on ab initio...

SINGLE-MOLECULE MAGNET | PARAMAGNETIC-RESONANCE | ZEEMAN SPLITTINGS | IRON(II) PYRROLIDE COMPLEXES | TRANSITION-METAL-COMPLEXES | SPIN | CRYSTALLINE FIELDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MATRIX-ELEMENTS | 2ND-ORDER PERTURBATION-THEORY | SPACE SCF METHOD | Methodology | Quantum chemistry | Mathematical analysis | Packages | Derivation | Joining | Wave functions | Magnetic properties

SINGLE-MOLECULE MAGNET | PARAMAGNETIC-RESONANCE | ZEEMAN SPLITTINGS | IRON(II) PYRROLIDE COMPLEXES | TRANSITION-METAL-COMPLEXES | SPIN | CRYSTALLINE FIELDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MATRIX-ELEMENTS | 2ND-ORDER PERTURBATION-THEORY | SPACE SCF METHOD | Methodology | Quantum chemistry | Mathematical analysis | Packages | Derivation | Joining | Wave functions | Magnetic properties

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2016, Volume 116, Issue 19, pp. 1397 - 1403

We introduced an efficient initial guess method, namely the grid‐cutting, which is specialized for grid‐based density functional theory (DFT) calculations. It...

initial guess | density functional theory | grid method | EIGENVALUE PROBLEMS | APPROXIMATION | SEQUENCES | EXTENDED HUCKEL | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE ACCELERATION | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ORBITALS | SCF CALCULATIONS | EIGENSOLVERS | ELECTRONIC-STRUCTURE | Density functionals | Specific gravity | Analysis

initial guess | density functional theory | grid method | EIGENVALUE PROBLEMS | APPROXIMATION | SEQUENCES | EXTENDED HUCKEL | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE ACCELERATION | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ORBITALS | SCF CALCULATIONS | EIGENSOLVERS | ELECTRONIC-STRUCTURE | Density functionals | Specific gravity | Analysis

Journal Article

Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 10/2016, Volume 182, pp. 87 - 93

In this work, we derive X-ray production cross-sections from electron-impact ionization cross-sections for Ne, Ar, Kr, Xe, Rn, and Uuo, calculated in the...

Electron-impact ionization | X-ray production | Cross-sections | Dirac–Fock calculations | COLLISION-THEORY | ATOMIC SCREENING CONSTANTS | IONS | Dirac-Fock calculations | RADIATION | HYDROGEN | SINGLE IONIZATION | FLUORESCENCE | SPECTROSCOPY | SCF FUNCTIONS | TARGETS | OPTICS | Ionization | Analysis | Force and energy

Electron-impact ionization | X-ray production | Cross-sections | Dirac–Fock calculations | COLLISION-THEORY | ATOMIC SCREENING CONSTANTS | IONS | Dirac-Fock calculations | RADIATION | HYDROGEN | SINGLE IONIZATION | FLUORESCENCE | SPECTROSCOPY | SCF FUNCTIONS | TARGETS | OPTICS | Ionization | Analysis | Force and energy

Journal Article

Journal of the American Chemical Society, ISSN 0002-7863, 03/2001, Volume 123, Issue 11, pp. 2597 - 2606

We present a quantum chemical ab initio study which demonstrates a new combined experimental and theoretical approach, whereby a comparison of calculated and...

SCF METHOD | HEXA-PERI-HEXABENZOCORONENES | MAGNETIC-SUSCEPTIBILITIES | AB-INITIO | LOCALIZED QUANTITIES | PULSE SEQUENCES | WORKSTATION COMPUTERS | PI-PI PACKING | LARGE MOLECULES | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE | Magnetic Resonance Spectroscopy | Dimerization | Quantum Theory | Usage | Research | Magnetic resonance imaging | Quantum chemistry

SCF METHOD | HEXA-PERI-HEXABENZOCORONENES | MAGNETIC-SUSCEPTIBILITIES | AB-INITIO | LOCALIZED QUANTITIES | PULSE SEQUENCES | WORKSTATION COMPUTERS | PI-PI PACKING | LARGE MOLECULES | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE | Magnetic Resonance Spectroscopy | Dimerization | Quantum Theory | Usage | Research | Magnetic resonance imaging | Quantum chemistry

Journal Article

Journal of Molecular Modeling, ISSN 1610-2940, 7/2014, Volume 20, Issue 7, pp. 1 - 11

Figure An adamantane nanocrystal that is easily calculated with EMPIRE

Theoretical and Computational Chemistry | Characterization and Evaluation of Materials | Chemistry | Molecular Medicine | Computer Applications in Chemistry | Computer Appl. in Life Sciences | APPROXIMATIONS | BIOCHEMISTRY & MOLECULAR BIOLOGY | REACTIVITY | EXTENSION | PARAMETERS | CHEMISTRY, MULTIDISCIPLINARY | CONVERGENCE ACCELERATION | TRANSISTORS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | BIOPHYSICS | AM1-ASTERISK-PARAMETERS | OPTIMIZATION | SCF ITERATION | MNDO MODEL

Theoretical and Computational Chemistry | Characterization and Evaluation of Materials | Chemistry | Molecular Medicine | Computer Applications in Chemistry | Computer Appl. in Life Sciences | APPROXIMATIONS | BIOCHEMISTRY & MOLECULAR BIOLOGY | REACTIVITY | EXTENSION | PARAMETERS | CHEMISTRY, MULTIDISCIPLINARY | CONVERGENCE ACCELERATION | TRANSISTORS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | BIOPHYSICS | AM1-ASTERISK-PARAMETERS | OPTIMIZATION | SCF ITERATION | MNDO MODEL

Journal Article