Molecular Physics: A Special Issue in Honour of Professor Henry F. Schaefer, ISSN 0026-8976, 04/2009, Volume 107, Issue 8-12, pp. 1107 - 1121

The correlation consistent Composite Approach (ccCA) has been made more robust by (a) modifying the basis set used in computing B3LYP equilibrium geometries...

ccCA | model chemistries | composite methods | thermochemistry | correlation consistent | Model chemistries | CcCA | Thermochemistry | Composite methods | Correlation consistent | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HARMONIC VIBRATIONAL FREQUENCIES | CONVERGENT BASIS-SETS | COMPLETE BASIS-SET | ZERO-POINT ENERGIES | ENERGETIC MATERIALS APPLICATIONS | DENSITY-FUNCTIONAL COMPUTATIONS | MOLECULAR WAVE-FUNCTIONS | ACCURATE THERMOCHEMICAL PROPERTIES | EARTH METAL-OXIDES | COUPLED-CLUSTER THEORY

ccCA | model chemistries | composite methods | thermochemistry | correlation consistent | Model chemistries | CcCA | Thermochemistry | Composite methods | Correlation consistent | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HARMONIC VIBRATIONAL FREQUENCIES | CONVERGENT BASIS-SETS | COMPLETE BASIS-SET | ZERO-POINT ENERGIES | ENERGETIC MATERIALS APPLICATIONS | DENSITY-FUNCTIONAL COMPUTATIONS | MOLECULAR WAVE-FUNCTIONS | ACCURATE THERMOCHEMICAL PROPERTIES | EARTH METAL-OXIDES | COUPLED-CLUSTER THEORY

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 06/2016, Volume 144, Issue 21, p. 214101

...THE JOURNAL OF CHEMICAL PHYSICS 144, 214101 (2016) Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled...

AUXILIARY BASIS-SETS | COMPUTATIONAL THERMOCHEMISTRY | CONSISTENT BASIS-SETS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ACCURATE THERMOCHEMISTRY | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | ELECTRONIC-STRUCTURE CALCULATIONS | COMPOSITE APPROACH CCCA | GAUSSIAN-BASIS SETS | ACTIVE THERMOCHEMICAL TABLES | Extrapolation | Parameter estimation | Thermochemistry | Mathematical analysis | Benzene | Carbon tetrachloride | Atomizing | Flexibility | CORRECTIONS | EXTRAPOLATION | HARTREE-FOCK METHOD | BENZENE | CARBON TETRACHLORIDE | FLEXIBILITY | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | CONVERGENCE | COMPARATIVE EVALUATIONS | COMPUTER CALCULATIONS | VALENCE | ACCURACY

AUXILIARY BASIS-SETS | COMPUTATIONAL THERMOCHEMISTRY | CONSISTENT BASIS-SETS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ACCURATE THERMOCHEMISTRY | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | ELECTRONIC-STRUCTURE CALCULATIONS | COMPOSITE APPROACH CCCA | GAUSSIAN-BASIS SETS | ACTIVE THERMOCHEMICAL TABLES | Extrapolation | Parameter estimation | Thermochemistry | Mathematical analysis | Benzene | Carbon tetrachloride | Atomizing | Flexibility | CORRECTIONS | EXTRAPOLATION | HARTREE-FOCK METHOD | BENZENE | CARBON TETRACHLORIDE | FLEXIBILITY | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | CONVERGENCE | COMPARATIVE EVALUATIONS | COMPUTER CALCULATIONS | VALENCE | ACCURACY

Journal Article

Theoretical Chemistry Accounts, ISSN 1432-881X, 1/2012, Volume 131, Issue 1, pp. 1 - 20

.... For thermochemical properties such as the heat of formation, the zero-point vibrational energy also becomes important, introducing its own set of difficulties to the computational approach...

Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Ab initio thermochemistry | Atomic/Molecular Structure and Spectra | Ab initio spectroscopy | Inorganic Chemistry | Coupled cluster | Composite methods | Chemical accuracy | Organic Chemistry | CORRELATED MOLECULAR CALCULATIONS | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | COMPOSITE APPROACH CCCA | CONSISTENT BASIS-SETS | ZERO-POINT ENERGIES | SET MODEL CHEMISTRY | DENSITY-FUNCTIONAL GEOMETRIES | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | Transition metal compounds | Spectrum analysis

Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Ab initio thermochemistry | Atomic/Molecular Structure and Spectra | Ab initio spectroscopy | Inorganic Chemistry | Coupled cluster | Composite methods | Chemical accuracy | Organic Chemistry | CORRELATED MOLECULAR CALCULATIONS | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | COMPOSITE APPROACH CCCA | CONSISTENT BASIS-SETS | ZERO-POINT ENERGIES | SET MODEL CHEMISTRY | DENSITY-FUNCTIONAL GEOMETRIES | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | Transition metal compounds | Spectrum analysis

Journal Article

Theoretical Chemistry Accounts, ISSN 1432-881X, 1/2011, Volume 128, Issue 1, pp. 69 - 82

Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed,...

Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Correlation consistent | Gaussian basis sets | Core-valence | Inorganic Chemistry | Alkali metal | Alkaline earth metal | Organic Chemistry | AB-INITIO PREDICTION | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | CONVERGENT BASIS-SETS | COMPOSITE APPROACH CCCA | ATOMIZATION ENERGY | INFRARED-SPECTRA | WAVE-FUNCTIONS | CONSISTENT BASIS-SETS | POTENTIAL-ENERGY SURFACE | BENCHMARK CALCULATIONS | Ionization | Analysis | Fluorides

Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Correlation consistent | Gaussian basis sets | Core-valence | Inorganic Chemistry | Alkali metal | Alkaline earth metal | Organic Chemistry | AB-INITIO PREDICTION | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | CONVERGENT BASIS-SETS | COMPOSITE APPROACH CCCA | ATOMIZATION ENERGY | INFRARED-SPECTRA | WAVE-FUNCTIONS | CONSISTENT BASIS-SETS | POTENTIAL-ENERGY SURFACE | BENCHMARK CALCULATIONS | Ionization | Analysis | Fluorides

Journal Article

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 06/2019, Volume 123, Issue 24, pp. 5129 - 5143

We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently...

DENSITY FUNCTIONALS | PERTURBATION-THEORY | WAVE-FUNCTION | BENCHMARK | DISPERSION | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTIONS | MAIN-GROUP THERMOCHEMISTRY | COMPOSITE APPROACH CCCA | GENERALIZED GRADIENT APPROXIMATION

DENSITY FUNCTIONALS | PERTURBATION-THEORY | WAVE-FUNCTION | BENCHMARK | DISPERSION | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTIONS | MAIN-GROUP THERMOCHEMISTRY | COMPOSITE APPROACH CCCA | GENERALIZED GRADIENT APPROXIMATION

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 12/2012, Volume 33, Issue 32, pp. 2590 - 2601

Utilizing the recently developed ONIOM‐ccCA methodology, the proton affinities (PAs) of small biomolecules...

deoxyribonucleosides | multilayering technique | correlation consistent composite approach | amine systems | proton affinity | ONIOM‐ccCA | ONIOM-ccCA | COMPUTATIONAL THERMOCHEMISTRY | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | MASS-SPECTROMETRY | ADDITION-FRAGMENTATION | CONFORMATIONAL ENERGY | CONSISTENT COMPOSITE APPROACH | SET MODEL CHEMISTRY | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | Protons | Deoxyribonucleosides - chemistry | Quantum Theory

deoxyribonucleosides | multilayering technique | correlation consistent composite approach | amine systems | proton affinity | ONIOM‐ccCA | ONIOM-ccCA | COMPUTATIONAL THERMOCHEMISTRY | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | MASS-SPECTROMETRY | ADDITION-FRAGMENTATION | CONFORMATIONAL ENERGY | CONSISTENT COMPOSITE APPROACH | SET MODEL CHEMISTRY | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | Protons | Deoxyribonucleosides - chemistry | Quantum Theory

Journal Article

Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2016, Volume 6, Issue 3, pp. 292 - 310

... of powerful supercomputers, alongside important theoretical developments over the past two decades, has made computational chemistry one of the most powerful approaches...

THERMODYNAMIC PROPERTIES | AB-INITIO THERMOCHEMISTRY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | SET MODEL CHEMISTRY | SCALE FACTORS | HARMONIC VIBRATIONAL FREQUENCIES | ATOMIZATION ENERGIES | DENSITY-FUNCTIONAL THEORY | COMPOSITE APPROACH CCCA | COUPLED-CLUSTER | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | Accuracy | Methods | Thermochemistry | Methodology | Physical chemistry | Data processing | Amino acids | Procedures | Proliferation | Organic chemistry | Molecules | Electronic structure | Benzene | DNA | Computer applications | Corrections | Deoxyribonucleic acid--DNA

THERMODYNAMIC PROPERTIES | AB-INITIO THERMOCHEMISTRY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | SET MODEL CHEMISTRY | SCALE FACTORS | HARMONIC VIBRATIONAL FREQUENCIES | ATOMIZATION ENERGIES | DENSITY-FUNCTIONAL THEORY | COMPOSITE APPROACH CCCA | COUPLED-CLUSTER | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | Accuracy | Methods | Thermochemistry | Methodology | Physical chemistry | Data processing | Amino acids | Procedures | Proliferation | Organic chemistry | Molecules | Electronic structure | Benzene | DNA | Computer applications | Corrections | Deoxyribonucleic acid--DNA

Journal Article

The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2017, Volume 121, Issue 41, pp. 7976 - 7985

Photochemistry during the polar spring leads to atmospheric mercury depletion events (AMDEs): Hg(0), which typically lives for months in the atmosphere, and...

FULL CCSDT MODEL | WAVE-FUNCTIONS | DOUGLAS-KROLL TRANSFORMATION | VALENCE CORRELATION | CONSISTENT BASIS-SETS | AB-INITIO THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | MOLECULAR ELECTRONIC-STRUCTURE | CONVERGENT BASIS-SETS | COMPOSITE APPROACH CCCA | Chemical bonds | Analysis | Vibrational spectra

FULL CCSDT MODEL | WAVE-FUNCTIONS | DOUGLAS-KROLL TRANSFORMATION | VALENCE CORRELATION | CONSISTENT BASIS-SETS | AB-INITIO THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | MOLECULAR ELECTRONIC-STRUCTURE | CONVERGENT BASIS-SETS | COMPOSITE APPROACH CCCA | Chemical bonds | Analysis | Vibrational spectra

Journal Article

Chemical Physics Letters, ISSN 0009-2614, 06/2017, Volume 678, Issue C, pp. 102 - 106

[Display omitted] •Adiabatic ionization potentials and electron affinities for energetic molecules using G4 method.•Quantitative assessment of chemical and...

Chemical hardness | Electron affinities | Energetic molecules | Adiabatic ionization potentials | Physical hardness | EXPLOSIVES | ATTACHMENT | CRYSTAL-STRUCTURE | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NEUTRON-DIFFRACTION | CHEMISTRY, PHYSICAL | COMPOSITE APPROACH CCCA | IMPACT SENSITIVITY | ELECTRONEGATIVITY | DENSITY-FUNCTIONAL THEORY | Real property | Hardness | Valuation | Analysis | Methods

Chemical hardness | Electron affinities | Energetic molecules | Adiabatic ionization potentials | Physical hardness | EXPLOSIVES | ATTACHMENT | CRYSTAL-STRUCTURE | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NEUTRON-DIFFRACTION | CHEMISTRY, PHYSICAL | COMPOSITE APPROACH CCCA | IMPACT SENSITIVITY | ELECTRONEGATIVITY | DENSITY-FUNCTIONAL THEORY | Real property | Hardness | Valuation | Analysis | Methods

Journal Article

10.
Full Text
A simple model for scalar relativistic corrections to molecular total atomisation energies

Molecular Physics: 58th Sanibel Symposium Proceedings, ISSN 0026-8976, 09/2019, Volume 117, Issue 17, pp. 2225 - 2232

Scalar relativistic corrections to atomisation energies of first- and second-row molecules can be rationalised in terms of a simple additive model, linear in...

nature of the chemical bond | Thermochemistry | population analysis | scalar relativistic effects | BORON | AB-INITIO | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | COMPOSITE APPROACH CCCA | IONIZATION-POTENTIALS | HEATS | GAUSSIAN-BASIS SETS | Organic chemistry | Chemical analysis | Populations | Electron affinity | Relativism | Atomic properties | Atomizing | Relativistic effects

nature of the chemical bond | Thermochemistry | population analysis | scalar relativistic effects | BORON | AB-INITIO | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | COMPOSITE APPROACH CCCA | IONIZATION-POTENTIALS | HEATS | GAUSSIAN-BASIS SETS | Organic chemistry | Chemical analysis | Populations | Electron affinity | Relativism | Atomic properties | Atomizing | Relativistic effects

Journal Article

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Full Text
Improved accuracy benchmarks of small molecules using correlation consistent basis sets

Theoretical Chemistry Accounts, ISSN 1432-881X, 1/2014, Volume 133, Issue 1, pp. 1 - 16

Improved accuracy benchmark atomization energies, equilibrium structures, and harmonic frequencies were obtained from the composite Feller–Peterson–Dixon...

Theoretical and Computational Chemistry | Chemistry | Ab initio | Physical Chemistry | Benchmarks | Atomic/Molecular Structure and Spectra | Inorganic Chemistry | Basis sets | Coupled cluster | Composite methods | Organic Chemistry | TOTAL ATOMIZATION ENERGIES | MODEL CHEMISTRY | CORRELATION-ENERGY EXTRAPOLATION | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | COMPOSITE APPROACH CCCA | MULTIREFERENCE CONFIGURATION-INTERACTION | AB-INITIO THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | TRIPLE EXCITATIONS

Theoretical and Computational Chemistry | Chemistry | Ab initio | Physical Chemistry | Benchmarks | Atomic/Molecular Structure and Spectra | Inorganic Chemistry | Basis sets | Coupled cluster | Composite methods | Organic Chemistry | TOTAL ATOMIZATION ENERGIES | MODEL CHEMISTRY | CORRELATION-ENERGY EXTRAPOLATION | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | COMPOSITE APPROACH CCCA | MULTIREFERENCE CONFIGURATION-INTERACTION | AB-INITIO THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | TRIPLE EXCITATIONS

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2015, Volume 11, Issue 8, pp. 3596 - 3609

In this work we analyze the accuracy and the efficiency of different schemes to obtain the complete basis set limit for CCSD(T). It is found that composite...

AUXILIARY BASIS-SETS | COMPUTATIONAL THERMOCHEMISTRY | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPOSITE APPROACH CCCA | ZETA BASIS-SETS | CCSD(T) ENERGIES | GAUSSIAN-BASIS SETS | 2ND-ORDER PERTURBATION-THEORY | COUPLED-CLUSTER THEORY | Models, Chemical | Thermodynamics | Electrons | Accuracy | Energy use | Computation | Clusters | Strategy | Standard deviation | Mathematical models | Computational efficiency

AUXILIARY BASIS-SETS | COMPUTATIONAL THERMOCHEMISTRY | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPOSITE APPROACH CCCA | ZETA BASIS-SETS | CCSD(T) ENERGIES | GAUSSIAN-BASIS SETS | 2ND-ORDER PERTURBATION-THEORY | COUPLED-CLUSTER THEORY | Models, Chemical | Thermodynamics | Electrons | Accuracy | Energy use | Computation | Clusters | Strategy | Standard deviation | Mathematical models | Computational efficiency

Journal Article

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