Journal of Chemical Physics, ISSN 0021-9606, 07/2015, Volume 143, Issue 3, p. 034108

In this work, a systematic infrastructure is described that formalizes concepts implicit in previous work and greatly simplifies computer implementation of...

DENSITY-MATRIX | PNO-CI | WAVE-FUNCTION | ERROR CONTROL | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | LARGE MOLECULAR-SYSTEMS | DENSITY | INTEGRALS | TENSORS | ERRORS | APPROXIMATIONS | MATRICES | SCALING | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ALGORITHMS | ELECTRONIC STRUCTURE | EFFICIENCY | ELECTRON CORRELATION

DENSITY-MATRIX | PNO-CI | WAVE-FUNCTION | ERROR CONTROL | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | LARGE MOLECULAR-SYSTEMS | DENSITY | INTEGRALS | TENSORS | ERRORS | APPROXIMATIONS | MATRICES | SCALING | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ALGORITHMS | ELECTRONIC STRUCTURE | EFFICIENCY | ELECTRON CORRELATION

Journal Article

2006, 1st ed., Springer series in materials science, ISBN 3540245081, Volume 84, xvi, 240

Book

2006, Condensed matter physics, nanoscience and mesoscopic physics, ISBN 0521815916, Volume 9780521815918, xxii, 348

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter....

Density functionals | Condensed matter | Computer simulation | Hartree-Fock approximation

Density functionals | Condensed matter | Computer simulation | Hartree-Fock approximation

Book

The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2007, Volume 111, Issue 50, pp. 12901 - 12913

A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical...

VAPOR ABSORPTION-SPECTRA | BAND DECONVOLUTION ANALYSIS | HARTREE-FOCK EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MCD SPECTROSCOPY | DIFFERENTIAL-OVERLAP TECHNIQUE | MAGNETIC CIRCULAR-DICHROISM | INTERMEDIATE NEGLECT | EXCITED-STATES | ELECTRONIC-STRUCTURE | ZINC PHTHALOCYANINE | Organometallic Compounds - chemistry | Solvents - chemistry | Circular Dichroism | Indoles - chemistry | Spectrophotometry, Ultraviolet | Analysis | Ultraviolet spectroscopy | Phthalocyanins | Mechanical properties | Density functionals | Spectra | Structure

VAPOR ABSORPTION-SPECTRA | BAND DECONVOLUTION ANALYSIS | HARTREE-FOCK EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MCD SPECTROSCOPY | DIFFERENTIAL-OVERLAP TECHNIQUE | MAGNETIC CIRCULAR-DICHROISM | INTERMEDIATE NEGLECT | EXCITED-STATES | ELECTRONIC-STRUCTURE | ZINC PHTHALOCYANINE | Organometallic Compounds - chemistry | Solvents - chemistry | Circular Dichroism | Indoles - chemistry | Spectrophotometry, Ultraviolet | Analysis | Ultraviolet spectroscopy | Phthalocyanins | Mechanical properties | Density functionals | Spectra | Structure

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 01/2016, Volume 144, Issue 2, p. 024109

Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient...

DIPOLE-MOMENT FUNCTIONS | MATRIX | CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL CALCULATIONS | LOCAL CORRELATION TREATMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | SPECTROSCOPIC CONSTANTS | PNO-CEPA CALCULATION | Linear systems | Electronic structure | Maps | Basis functions | Mathematical analysis | Clusters | Infrastructure | Integral transforms | Black boxes | CORRECTIONS | EXCITATION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ATOMIC CLUSTERS | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | THREE-DIMENSIONAL CALCULATIONS | MOLECULES | HARTREE-FOCK METHOD | MOLECULAR CLUSTERS | NONLINEAR PROBLEMS | ATOMS | AMPLITUDES | GAIN | INTEGRAL TRANSFORMATIONS | ELECTRON CORRELATION

DIPOLE-MOMENT FUNCTIONS | MATRIX | CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL CALCULATIONS | LOCAL CORRELATION TREATMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | SPECTROSCOPIC CONSTANTS | PNO-CEPA CALCULATION | Linear systems | Electronic structure | Maps | Basis functions | Mathematical analysis | Clusters | Infrastructure | Integral transforms | Black boxes | CORRECTIONS | EXCITATION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ATOMIC CLUSTERS | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | THREE-DIMENSIONAL CALCULATIONS | MOLECULES | HARTREE-FOCK METHOD | MOLECULAR CLUSTERS | NONLINEAR PROBLEMS | ATOMS | AMPLITUDES | GAIN | INTEGRAL TRANSFORMATIONS | ELECTRON CORRELATION

Journal Article

2006, Springer series in materials science, ISBN 3540245081, Volume 84., xvi, 240

Book

Journal of Computational Chemistry, ISSN 0192-8651, 07/2013, Volume 34, Issue 19, pp. 1672 - 1685

A quantum chemical method based on a Hartree‐Fock calculation with a small Gaussian AO basis set is presented. Its main area of application is the computation...

protein structures | supramolecular systems | counterpoise‐correction | London dispersion energy | noncovalent interactions | Hartree‐Fock | Hartree-Fock | counterpoise-correction | INTERACTION ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | H-BONDING CORRECTION | NUCLEIC-ACIDS | QUANTUM-CHEMISTRY | WAVE-FUNCTION | STRUCTURE VALIDATION | ZETA VALENCE QUALITY | MOLECULAR RECOGNITION | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | Models, Molecular | Small Molecule Libraries - chemistry | Thermodynamics | Protein Conformation | Quantum Theory | Proteins - chemistry

protein structures | supramolecular systems | counterpoise‐correction | London dispersion energy | noncovalent interactions | Hartree‐Fock | Hartree-Fock | counterpoise-correction | INTERACTION ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | H-BONDING CORRECTION | NUCLEIC-ACIDS | QUANTUM-CHEMISTRY | WAVE-FUNCTION | STRUCTURE VALIDATION | ZETA VALENCE QUALITY | MOLECULAR RECOGNITION | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | Models, Molecular | Small Molecule Libraries - chemistry | Thermodynamics | Protein Conformation | Quantum Theory | Proteins - chemistry

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 10/2011, Volume 135, Issue 14, pp. 144105 - 144105-11

The "chain of spheres" (COS) algorithm, as part of the RIJCOSX SCF procedure, approximates the exchange term by performing analytic integration with respect to...

AUXILIARY BASIS-SETS | PERTURBATION-THEORY | POLYATOMIC-MOLECULES | HARTREE-FOCK EQUATIONS | DISCRETE VARIABLE REPRESENTATION | DENSITY-FUNCTIONAL CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY | PSEUDOSPECTRAL METHOD | Models, Molecular | Quantum Theory | Algorithms | Butanes - chemistry | Electrons

AUXILIARY BASIS-SETS | PERTURBATION-THEORY | POLYATOMIC-MOLECULES | HARTREE-FOCK EQUATIONS | DISCRETE VARIABLE REPRESENTATION | DENSITY-FUNCTIONAL CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY | PSEUDOSPECTRAL METHOD | Models, Molecular | Quantum Theory | Algorithms | Butanes - chemistry | Electrons

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2019, Volume 15, Issue 3, pp. 1652 - 1671

An extended semiempirical tight-binding model is presented, which is primarily designed for the fast calculation of structures and noncovalent interaction...

PM6 METHOD | GRAPHICAL PROCESSING UNITS | FUNCTIONAL THEORY | SEMIEMPIRICAL METHODS | BENCHMARK | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | BARRIER HEIGHTS | NONCOVALENT INTERACTIONS | HARTREE-FOCK | Binding | Quantum chemistry | Radon | Variations | Empirical analysis | Density | Hydrogen bonding | Dispersion | Organic chemistry | Aqueous solutions | Multipoles | Mathematical models | Dipole moments | Computing time | Electrostatics

PM6 METHOD | GRAPHICAL PROCESSING UNITS | FUNCTIONAL THEORY | SEMIEMPIRICAL METHODS | BENCHMARK | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | BARRIER HEIGHTS | NONCOVALENT INTERACTIONS | HARTREE-FOCK | Binding | Quantum chemistry | Radon | Variations | Empirical analysis | Density | Hydrogen bonding | Dispersion | Organic chemistry | Aqueous solutions | Multipoles | Mathematical models | Dipole moments | Computing time | Electrostatics

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 3, p. 034106

In previous publications, it was shown that an efficient local coupled cluster method with single- and double excitations can be based on the concept of pair...

DENSITY FITTING APPROXIMATIONS | OPTIMIZED VIRTUAL ORBITALS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANALYTICAL ENERGY GRADIENTS | 2ND-ROW DIATOMIC HYDRIDES | DOUBLES CONFIGURATION-INTERACTION | PNO-CEPA CALCULATION | HARTREE-FOCK | ELECTRON CORRELATION METHODS | STATIC DIPOLE POLARIZABILITIES | Correlation | Orbitals | Thresholds | Computation | Mathematical analysis | Clusters | Excitation | Acronyms

DENSITY FITTING APPROXIMATIONS | OPTIMIZED VIRTUAL ORBITALS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANALYTICAL ENERGY GRADIENTS | 2ND-ROW DIATOMIC HYDRIDES | DOUBLES CONFIGURATION-INTERACTION | PNO-CEPA CALCULATION | HARTREE-FOCK | ELECTRON CORRELATION METHODS | STATIC DIPOLE POLARIZABILITIES | Correlation | Orbitals | Thresholds | Computation | Mathematical analysis | Clusters | Excitation | Acronyms

Journal Article

1977, ISBN 047125990X, xi, 308

Book

Annual Review of Physical Chemistry, ISSN 0066-426X, 5/2017, Volume 68, Issue 1, pp. 421 - 445

Random-phase approximation (RPA) methods are rapidly emerging as cost-effective validation tools for semilocal density functional computations. We present the...

electronic structure theory | random-phase approximation | small-gap systems | noncovalent interactions | electron correlation | density functional theory | Density functional theory | Electronic structure theory | Electron correlation | Noncovalent interactions | Random-phase approximation | Small-gap systems | HARTREE-FOCK THEORY | GOLD | CHEMISTRY, PHYSICAL | GENERALIZED GRADIENT APPROXIMATION | MOLECULES | EXCHANGE-CORRELATION ENERGY | AU-20 CLUSTERS | GAS | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | ELECTRONIC EXCITATIONS | Density functionals | Approximation theory | Research | Mathematical research | Decomposition (Mathematics)

electronic structure theory | random-phase approximation | small-gap systems | noncovalent interactions | electron correlation | density functional theory | Density functional theory | Electronic structure theory | Electron correlation | Noncovalent interactions | Random-phase approximation | Small-gap systems | HARTREE-FOCK THEORY | GOLD | CHEMISTRY, PHYSICAL | GENERALIZED GRADIENT APPROXIMATION | MOLECULES | EXCHANGE-CORRELATION ENERGY | AU-20 CLUSTERS | GAS | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | ELECTRONIC EXCITATIONS | Density functionals | Approximation theory | Research | Mathematical research | Decomposition (Mathematics)

Journal Article

The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2008, Volume 112, Issue 50, pp. 13164 - 13171

We present a simple algorithm, which we call the maximum overlap method (MOM), for finding excited-state solutions to self-consistent field (SCF) equations....

HARTREE-FOCK THEORY | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | COUPLED-CLUSTER METHOD | CLOSED-SHELL SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | VIRTUAL ORBITALS | DENSITY-FUNCTIONAL THEORY | 2ND-ORDER PERTURBATION-THEORY | Charge transfer | Analysis | Excited state chemistry

HARTREE-FOCK THEORY | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | COUPLED-CLUSTER METHOD | CLOSED-SHELL SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | VIRTUAL ORBITALS | DENSITY-FUNCTIONAL THEORY | 2ND-ORDER PERTURBATION-THEORY | Charge transfer | Analysis | Excited state chemistry

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2013, Volume 9, Issue 8, pp. 3364 - 3374

We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent...

HARTREE-FOCK MODEL | ACID BASE-PAIRS | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | INTERMOLECULAR INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CATION-BINDING | CHEMISTRY, PHYSICAL | MAIN-GROUP THERMOCHEMISTRY | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS

HARTREE-FOCK MODEL | ACID BASE-PAIRS | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | INTERMOLECULAR INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CATION-BINDING | CHEMISTRY, PHYSICAL | MAIN-GROUP THERMOCHEMISTRY | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS

Journal Article