The Journal of chemical physics, ISSN 1089-7690, 2010, Volume 133, Issue 13, pp. 134105 - 134105-11

With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules...

LEVEL-CORRELATED CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | CAUCHY COEFFICIENTS | AB-INITIO PSEUDOPOTENTIALS | POLARIZED BASIS-SETS | STATIC DIPOLE POLARIZABILITIES

LEVEL-CORRELATED CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | CAUCHY COEFFICIENTS | AB-INITIO PSEUDOPOTENTIALS | POLARIZED BASIS-SETS | STATIC DIPOLE POLARIZABILITIES

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2013, Volume 138, Issue 2, p. 024111

Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles...

LAMB-DIP TECHNIQUE | EXCHANGE-CORRELATION POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | NUCLEAR-MAGNETIC-RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BEAM ELECTRIC-RESONANCE | OPTIMIZED EFFECTIVE POTENTIALS | QUANTUM-CHEMICAL CALCULATIONS | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS | GENERALIZED GRADIENT APPROXIMATION

LAMB-DIP TECHNIQUE | EXCHANGE-CORRELATION POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | NUCLEAR-MAGNETIC-RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BEAM ELECTRIC-RESONANCE | OPTIMIZED EFFECTIVE POTENTIALS | QUANTUM-CHEMICAL CALCULATIONS | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS | GENERALIZED GRADIENT APPROXIMATION

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2009, Volume 130, Issue 6, pp. 064108 - 064108-6

Douglas-Kroll-Hess (DKH) contracted Gaussian basis sets of double, triple, and quadruple zeta valence qualities plus polarization functions (
X
ZP
,
X
=
D
, T,...

dissociation energies | gallium compounds | potassium | VALENCE QUALITY | molecular configurations | ionisation | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | hydrogen neutral atoms | CORRELATED WAVE-FUNCTIONS | DFT CALCULATIONS | HARTREE-FOCK | carbon compounds | PHOTOIONIZATION | ZETA | sulphur compounds | coupled cluster calculations | krypton | CONSISTENT BASIS-SETS | argon | PROJECTION OPERATORS | GRADIENTS | TRIPLE EXCITATIONS

dissociation energies | gallium compounds | potassium | VALENCE QUALITY | molecular configurations | ionisation | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | hydrogen neutral atoms | CORRELATED WAVE-FUNCTIONS | DFT CALCULATIONS | HARTREE-FOCK | carbon compounds | PHOTOIONIZATION | ZETA | sulphur compounds | coupled cluster calculations | krypton | CONSISTENT BASIS-SETS | argon | PROJECTION OPERATORS | GRADIENTS | TRIPLE EXCITATIONS

Journal Article

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 11/2007, Volume 111, Issue 46, pp. 11908 - 11921

.... Molecular structures from the DFT and CCSD(T) methods are compared. Electron detachment energies reported in the literature were evaluated...

VALENCE BASIS-SETS | THERMODYNAMIC PROPERTIES | WAVE-FUNCTIONS | HYDROGEN STORAGE-SYSTEMS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | COUPLED-CLUSTER THEORY | PHOTOELECTRON-SPECTROSCOPY | FORMATION HEAT | ELECTRON DETACHMENT | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | Environmental Molecular Sciences Laboratory | CHROMIUM OXIDES | MOLYBDENUM OXIDES | MOLECULAR STRUCTURE | TUNGSTEN OXIDES | GROUND STATES

VALENCE BASIS-SETS | THERMODYNAMIC PROPERTIES | WAVE-FUNCTIONS | HYDROGEN STORAGE-SYSTEMS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | COUPLED-CLUSTER THEORY | PHOTOELECTRON-SPECTROSCOPY | FORMATION HEAT | ELECTRON DETACHMENT | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | Environmental Molecular Sciences Laboratory | CHROMIUM OXIDES | MOLYBDENUM OXIDES | MOLECULAR STRUCTURE | TUNGSTEN OXIDES | GROUND STATES

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 12, p. 124902

In this work, we apply quantum mechanics/molecular mechanics (QM/MM) approach to predict core-electron binding energies and chemical shifts of polymers, obtainable via X-ray photoelectron spectroscopy (XPS...

ELECTRON-BINDING-ENERGIES | POLARIZABILITIES | WAVE-FUNCTIONS | MODEL MOLECULES | POLY(METHYL METHACRYLATE) | PMMA | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | XPS | GAUSSIAN-BASIS SETS | Coupling (molecular) | Organic chemistry | Spectrum analysis | Binding energy | Quantum mechanics | Mechanics | X ray photoelectron spectroscopy | X ray spectra | Polymers | Charge transfer | Polymethyl methacrylate | Monomers

ELECTRON-BINDING-ENERGIES | POLARIZABILITIES | WAVE-FUNCTIONS | MODEL MOLECULES | POLY(METHYL METHACRYLATE) | PMMA | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | XPS | GAUSSIAN-BASIS SETS | Coupling (molecular) | Organic chemistry | Spectrum analysis | Binding energy | Quantum mechanics | Mechanics | X ray photoelectron spectroscopy | X ray spectra | Polymers | Charge transfer | Polymethyl methacrylate | Monomers

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2007, Volume 126, Issue 23, pp. 234105 - 234105-8

.... They demonstrate their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties...

HARTREE-FOCK PSEUDOPOTENTIALS | ELEMENTS | EFFECTIVE CORE POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | MULTICONFIGURATION WAVE-FUNCTIONS | 1ST-ROW | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PROJECTION OPERATORS | ATOMS | SQP METHOD | GAUSSIAN-BASIS SETS | HARTREE-FOCK METHOD | EXCITATION | MONTE CARLO METHOD | ELECTRONS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | BINDING ENERGY | SPECTRA | ACCURACY | MOLECULES

HARTREE-FOCK PSEUDOPOTENTIALS | ELEMENTS | EFFECTIVE CORE POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | MULTICONFIGURATION WAVE-FUNCTIONS | 1ST-ROW | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PROJECTION OPERATORS | ATOMS | SQP METHOD | GAUSSIAN-BASIS SETS | HARTREE-FOCK METHOD | EXCITATION | MONTE CARLO METHOD | ELECTRONS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | BINDING ENERGY | SPECTRA | ACCURACY | MOLECULES

Journal Article

Theoretical chemistry accounts, ISSN 1432-2234, 2005, Volume 115, Issue 4, pp. 330 - 333

... from nite basis
set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
Received: 17 August 2005 / Revised: 26 September 2005 / Published online: 6 December 2005...

Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Basis set convergence | Extrapolation formulas | Hartree–Fock limit | Correlation-consistent basis sets | Inorganic Chemistry | Organic Chemistry | Hartree-Fock limit | CORRELATED MOLECULAR CALCULATIONS | CHEMISTRY, PHYSICAL | ACCURACY | basis set convergence | correlation-consistent basis sets | CONSISTENT BASIS-SETS | AB-INITIO THERMOCHEMISTRY | CONVERGENCE | W1 | ENERGIES | extrapolation formulas | GAUSSIAN-BASIS SETS

Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Basis set convergence | Extrapolation formulas | Hartree–Fock limit | Correlation-consistent basis sets | Inorganic Chemistry | Organic Chemistry | Hartree-Fock limit | CORRELATED MOLECULAR CALCULATIONS | CHEMISTRY, PHYSICAL | ACCURACY | basis set convergence | correlation-consistent basis sets | CONSISTENT BASIS-SETS | AB-INITIO THERMOCHEMISTRY | CONVERGENCE | W1 | ENERGIES | extrapolation formulas | GAUSSIAN-BASIS SETS

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 05/2011, Volume 134, Issue 17, pp. 171103 - 171103-4

Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF...

IONIZATION-POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | APPLICABILITY | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | ATOMS | IONS | ENERGIES | GAUSSIAN-BASIS SETS | PHOTOELECTRON-SPECTROSCOPY | Quantum Theory | Anions - chemistry | Electrons

IONIZATION-POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | APPLICABILITY | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | ATOMS | IONS | ENERGIES | GAUSSIAN-BASIS SETS | PHOTOELECTRON-SPECTROSCOPY | Quantum Theory | Anions - chemistry | Electrons

Journal Article

Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 04/2015, Volume 17, Issue 16, pp. 10438 - 10453

.... The focus in this part is on high-level quantum chemical calculations of the thermochemical quantities of relatively heavy metabolites such as amino acids/oligopeptides, nucleosides, saccharides...

Thermodynamics | Solvation | Quantum chemistry | Metabolites | Searching | Mathematical analysis | Tautomers | Metabolism

Thermodynamics | Solvation | Quantum chemistry | Metabolites | Searching | Mathematical analysis | Tautomers | Metabolism

Journal Article

Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 04/2015, Volume 17, Issue 16, pp. 10438 - 10453

.... The focus in this part is on high-level quantum chemical calculations of the thermochemical quantities of relatively heavy metabolites such as amino acids/oligopeptides, nucleosides, saccharides...

GAS-PHASE BASICITIES | NUCLEIC-ACID BASES | MICROHYDRATED ENVIRONMENT | AMINO-ACIDS | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PART 1 | DENSITY-FUNCTIONAL THERMOCHEMISTRY | PROTON AFFINITIES | CORRELATED AB-INITIO | AQUEOUS-SOLUTION | Models, Molecular | Quantum Theory | Hot Temperature | Hydrogen Bonding | Metabolic Networks and Pathways | Molecular Conformation

GAS-PHASE BASICITIES | NUCLEIC-ACID BASES | MICROHYDRATED ENVIRONMENT | AMINO-ACIDS | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PART 1 | DENSITY-FUNCTIONAL THERMOCHEMISTRY | PROTON AFFINITIES | CORRELATED AB-INITIO | AQUEOUS-SOLUTION | Models, Molecular | Quantum Theory | Hot Temperature | Hydrogen Bonding | Metabolic Networks and Pathways | Molecular Conformation

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2018, Volume 149, Issue 3, p. 034106

.... The GFCCSD successfully reproduces the Mott highest-occupied molecular orbital and lowest...

INSULATORS | 1ST-PRINCIPLES | APPROXIMATIONS | SEMICONDUCTORS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BAND-GAPS | EQUATION | Coupling (molecular) | Electron states | Mathematical analysis | Energy spectra | Clusters | Molecular orbitals | Configuration interaction | Electron energy | Clean energy | Electrons

INSULATORS | 1ST-PRINCIPLES | APPROXIMATIONS | SEMICONDUCTORS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BAND-GAPS | EQUATION | Coupling (molecular) | Electron states | Mathematical analysis | Energy spectra | Clusters | Molecular orbitals | Configuration interaction | Electron energy | Clean energy | Electrons

Journal Article

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 12/2007, Volume 111, Issue 48, pp. 12057 - 12068

The current ability of ab initio models to compute chiroptical properties such as optical rotatory dispersion and electronic circular dichroism spectra is...

LEVEL-CORRELATED CALCULATIONS | ABSOLUTE-CONFIGURATION | TEMPERATURE-DEPENDENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ROTATORY DISPERSION | DOUBLES MODEL | DOWN POLARIMETRY CRDP | DENSITY-FUNCTIONAL THEORY | 1ST ENANTIOMERICALLY PURE | COUPLED-CLUSTER CALCULATIONS | POLARIZED BASIS-SETS | Molecular rotation | Quantum chemistry | Analysis | Chirality | Research | Observations | Circular dichroism

LEVEL-CORRELATED CALCULATIONS | ABSOLUTE-CONFIGURATION | TEMPERATURE-DEPENDENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ROTATORY DISPERSION | DOUBLES MODEL | DOWN POLARIMETRY CRDP | DENSITY-FUNCTIONAL THEORY | 1ST ENANTIOMERICALLY PURE | COUPLED-CLUSTER CALCULATIONS | POLARIZED BASIS-SETS | Molecular rotation | Quantum chemistry | Analysis | Chirality | Research | Observations | Circular dichroism

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2018, Volume 149, Issue 16, p. 164102

.... We provide benchmark calculations for NiO and compare our results to both experimental measurements and existing theoretical methods.

MOLECULAR-SYSTEMS | ENERGY | GROUND-STATE | NIO | INSULATOR | STABILITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | EXCHANGE | SPECTRA | Nickel oxides | Computer simulation | Size effects

MOLECULAR-SYSTEMS | ENERGY | GROUND-STATE | NIO | INSULATOR | STABILITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | EXCHANGE | SPECTRA | Nickel oxides | Computer simulation | Size effects

Journal Article

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 03/2009, Volume 113, Issue 10, pp. 1976 - 1984

Electronic structure theory calculations, using MP2 theory and the DFT functionals OPBE, OLYP, HCTH407, BhandH, and B97-1, were performed to characterize the structures, vibrational frequencies...

CORRELATED MOLECULAR CALCULATIONS | DIRECT DYNAMICS | METHYL HALIDES | GAS-PHASE S(N)2 | POTENTIAL-ENERGY SURFACES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | S(N)2 NUCLEOPHILIC-SUBSTITUTION | DENSITY-FUNCTIONAL THEORY | TRANSLATIONAL ACTIVATION | GAUSSIAN-BASIS SETS | POTENTIAL ENERGY | VIBRATIONAL STATES | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ELECTRONIC STRUCTURE | MP2 | IODIDES | CHEMICAL REACTION KINETICS | DFT | METHYL CHLORIDE | CHLORIDES | quantum chemical calculations | Environmental Molecular Sciences Laboratory | theory calculations | METHYL IODIDE | MORPHOLOGY | REACTION HEAT

CORRELATED MOLECULAR CALCULATIONS | DIRECT DYNAMICS | METHYL HALIDES | GAS-PHASE S(N)2 | POTENTIAL-ENERGY SURFACES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | S(N)2 NUCLEOPHILIC-SUBSTITUTION | DENSITY-FUNCTIONAL THEORY | TRANSLATIONAL ACTIVATION | GAUSSIAN-BASIS SETS | POTENTIAL ENERGY | VIBRATIONAL STATES | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ELECTRONIC STRUCTURE | MP2 | IODIDES | CHEMICAL REACTION KINETICS | DFT | METHYL CHLORIDE | CHLORIDES | quantum chemical calculations | Environmental Molecular Sciences Laboratory | theory calculations | METHYL IODIDE | MORPHOLOGY | REACTION HEAT

Journal Article

Annual review of physical chemistry, ISSN 0066-426X, 2005, Volume 56, Issue 1, pp. 389 - 427

We describe large scale ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM...

Enzyme | P450 | DFT | enzyme | EFFECTIVE CORE POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | METHYLOCOCCUS-CAPSULATUS BATH | CHEMISTRY, PHYSICAL | CAR-PARRINELLO SIMULATIONS | METHANE MONOOXYGENASE HYDROXYLASE | FREE-ENERGY CALCULATIONS | TRANSITION-STATE GEOMETRIES | CONSISTENT-FIELD CALCULATIONS | CONTINUUM DIELECTRIC THEORY | DENSITY-FUNCTIONAL THEORY | Cytochrome P-450 Enzyme System - chemistry | Quantum Theory | Triose-Phosphate Isomerase - chemistry | Oxygenases - metabolism | Solvents - chemistry | Triose-Phosphate Isomerase - metabolism | Antibodies | Cytochrome P-450 Enzyme System - metabolism | Oxygenases - chemistry | Catalysis | Enzyme Activation | Binding Sites | Molecules | Research | Quantum chemistry | Properties | Quantum theory | Enzymes | Chemistry

Enzyme | P450 | DFT | enzyme | EFFECTIVE CORE POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | METHYLOCOCCUS-CAPSULATUS BATH | CHEMISTRY, PHYSICAL | CAR-PARRINELLO SIMULATIONS | METHANE MONOOXYGENASE HYDROXYLASE | FREE-ENERGY CALCULATIONS | TRANSITION-STATE GEOMETRIES | CONSISTENT-FIELD CALCULATIONS | CONTINUUM DIELECTRIC THEORY | DENSITY-FUNCTIONAL THEORY | Cytochrome P-450 Enzyme System - chemistry | Quantum Theory | Triose-Phosphate Isomerase - chemistry | Oxygenases - metabolism | Solvents - chemistry | Triose-Phosphate Isomerase - metabolism | Antibodies | Cytochrome P-450 Enzyme System - metabolism | Oxygenases - chemistry | Catalysis | Enzyme Activation | Binding Sites | Molecules | Research | Quantum chemistry | Properties | Quantum theory | Enzymes | Chemistry

Journal Article