The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2017, Volume 121, Issue 18, pp. 3588 - 3597

Valence virtual orbitals (VVOs) are a quantitative and basis set independent method for extracting chemically meaningful lowest unoccupied molecular orbitals...

CONSISTENT-FIELD METHOD | INTRINSIC LOCAL CONSTITUENTS | ELECTRONIC WAVE-FUNCTIONS | DIRECT CONFIGURATION-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MULTIPLE ACTIVE SPACES | VALENCE VIRTUAL ORBITALS | GAUSSIAN-BASIS SETS | EXCITED-STATES | COMPREHENSIVE ANALYSIS | Molecular simulation | Nickel compounds | Usage | Chemical properties | Lithium compounds

CONSISTENT-FIELD METHOD | INTRINSIC LOCAL CONSTITUENTS | ELECTRONIC WAVE-FUNCTIONS | DIRECT CONFIGURATION-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MULTIPLE ACTIVE SPACES | VALENCE VIRTUAL ORBITALS | GAUSSIAN-BASIS SETS | EXCITED-STATES | COMPREHENSIVE ANALYSIS | Molecular simulation | Nickel compounds | Usage | Chemical properties | Lithium compounds

Journal Article

The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2017, Volume 121, Issue 46, pp. 8884 - 8898

The quasi-atomic analysis of ab initio electronic wave functions in full valence spaces, which was developed in preceding papers, yields oriented quasi-atomic...

CONSISTENT-FIELD METHOD | DENSITY-MATRIX | ELECTRONIC WAVE-FUNCTIONS | MINIMAL BASIS-SETS | INTRINSIC LOCAL CONSTITUENTS | FULLY-VARIATIONAL OPTIMIZATION | TRANSITION-STATE METHOD | POPULATION ANALYSIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGY DECOMPOSITION | COMPREHENSIVE ANALYSIS | Chemical bonds | Research | Atomic orbitals

CONSISTENT-FIELD METHOD | DENSITY-MATRIX | ELECTRONIC WAVE-FUNCTIONS | MINIMAL BASIS-SETS | INTRINSIC LOCAL CONSTITUENTS | FULLY-VARIATIONAL OPTIMIZATION | TRANSITION-STATE METHOD | POPULATION ANALYSIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGY DECOMPOSITION | COMPREHENSIVE ANALYSIS | Chemical bonds | Research | Atomic orbitals

Journal Article

Journal of Mathematical Chemistry, ISSN 0259-9791, 11/2013, Volume 51, Issue 10, pp. 2687 - 2698

The criterion of maximum overlap with the canonical free-atom orbitals is used to construct a minimal set of molecule-intrinsic orthogonal atomic orbitals that...

Theoretical and Computational Chemistry | Minimal basis set | Chemistry | Molecule-intrinsic orbitals | Physical Chemistry | Maximum overlap criterion | Math. Applications in Chemistry | Partial atomic charges | Atomic orbitals | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ELECTRONIC POPULATION ANALYSIS | LCAO | CHARGES | CHEMISTRY, MULTIDISCIPLINARY | WAVE FUNCTIONS | Electronic structure | Research | Chemistry, Physical and theoretical | Atomic structure

Theoretical and Computational Chemistry | Minimal basis set | Chemistry | Molecule-intrinsic orbitals | Physical Chemistry | Maximum overlap criterion | Math. Applications in Chemistry | Partial atomic charges | Atomic orbitals | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ELECTRONIC POPULATION ANALYSIS | LCAO | CHARGES | CHEMISTRY, MULTIDISCIPLINARY | WAVE FUNCTIONS | Electronic structure | Research | Chemistry, Physical and theoretical | Atomic structure

Journal Article

Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 11/2018, Volume 8, Issue 6, pp. e1371 - n/a

Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD(T)‐F12] are reviewed. Extensive benchmarks for reaction energies and...

coupled cluster | pair natural orbitals | local correlation | explicit correlation | AUXILIARY BASIS-SETS | PLESSET PERTURBATION-THEORY | CORRELATION CUSP | CHEMISTRY, MULTIDISCIPLINARY | WAVE-FUNCTIONS | CONSISTENT BASIS-SETS | INTRINSIC ATOMIC ORBITALS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | ANALYTICAL ENERGY GRADIENTS | TRIPLES CORRECTION | ELECTRON CORRELATION METHODS | GAUSSIAN-BASIS SETS | Organic chemistry | Errors | Electronic structure | Approximation | Quantum chemistry | Methodology | Mathematical analysis | Correlation analysis | Computer applications | Parallel processing | Benchmarks | Clusters

coupled cluster | pair natural orbitals | local correlation | explicit correlation | AUXILIARY BASIS-SETS | PLESSET PERTURBATION-THEORY | CORRELATION CUSP | CHEMISTRY, MULTIDISCIPLINARY | WAVE-FUNCTIONS | CONSISTENT BASIS-SETS | INTRINSIC ATOMIC ORBITALS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | ANALYTICAL ENERGY GRADIENTS | TRIPLES CORRECTION | ELECTRON CORRELATION METHODS | GAUSSIAN-BASIS SETS | Organic chemistry | Errors | Electronic structure | Approximation | Quantum chemistry | Methodology | Mathematical analysis | Correlation analysis | Computer applications | Parallel processing | Benchmarks | Clusters

Journal Article

Journal of chemical theory and computation, ISSN 1549-9618, 02/2019, Volume 15, Issue 2, pp. 987 - 1005

We present a (near) linear scaling implementation of high-spin open-shell Moller-Plesset perturbation theory using pair natural orbitals (PNO-RMP2). The theory...

PNO-CI | CONFIGURATION-INTERACTION | APPROXIMATION | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | TRIPLES CORRECTION | EFFICIENT | COUPLED-CLUSTER THEORY | Perturbation theory | Domains | Orbitals | Mathematical analysis | Parallel processing | Multipoles | Ionization potentials | Scaling | Subspaces | Electron spin

PNO-CI | CONFIGURATION-INTERACTION | APPROXIMATION | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | TRIPLES CORRECTION | EFFICIENT | COUPLED-CLUSTER THEORY | Perturbation theory | Domains | Orbitals | Mathematical analysis | Parallel processing | Multipoles | Ionization potentials | Scaling | Subspaces | Electron spin

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2015, Volume 11, Issue 2, pp. 484 - 507

We propose to construct electron correlation methods that are scalable in both molecule size and aggregated parallel computational power, in the sense that the...

TRIPLES CORRECTION T | LOCAL CORRELATION METHODS | PAIR NATURAL ORBITALS | AUXILIARY BASIS-SETS | WAVE-FUNCTIONS | DENSITY FITTING APPROXIMATIONS | PLESSET PERTURBATION-THEORY | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY

TRIPLES CORRECTION T | LOCAL CORRELATION METHODS | PAIR NATURAL ORBITALS | AUXILIARY BASIS-SETS | WAVE-FUNCTIONS | DENSITY FITTING APPROXIMATIONS | PLESSET PERTURBATION-THEORY | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY

Journal Article

Angewandte Chemie International Edition, ISSN 1433-7851, 04/2015, Volume 54, Issue 18, pp. 5518 - 5522

The “curly arrow” of Robinson and Ingold is the primary tool for describing and rationalizing reaction mechanisms. Despite this approach’s ubiquity and stellar...

ab initio calculations | quantum chemistry | reaction mechanisms | bond theory | Ab initio calculations | Quantum chemistry | Bond theory | Reaction mechanisms | ab initio calculations | CHEMICAL-REACTIONS | ORGANIC-CHEMISTRY | MOLECULAR-ORBITALS | INTRINSIC ATOMIC ORBITALS | VALENCE-BOND | AB-INITIO | STATE | CHEMISTRY, MULTIDISCIPLINARY | Principles | Orbitals | Computation | Mathematical analysis | Tools | Mathematical models | Transformations | Bonding

ab initio calculations | quantum chemistry | reaction mechanisms | bond theory | Ab initio calculations | Quantum chemistry | Bond theory | Reaction mechanisms | ab initio calculations | CHEMICAL-REACTIONS | ORGANIC-CHEMISTRY | MOLECULAR-ORBITALS | INTRINSIC ATOMIC ORBITALS | VALENCE-BOND | AB-INITIO | STATE | CHEMISTRY, MULTIDISCIPLINARY | Principles | Orbitals | Computation | Mathematical analysis | Tools | Mathematical models | Transformations | Bonding

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2015, Volume 11, Issue 4, pp. 1501 - 1508

We introduce a simple and general scheme to derive from wavefuntion analysis the most appropriate atomic/fragment electron configurations in a molecular...

POPULATION ANALYSIS | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HOLES | CHEMISTRY, PHYSICAL | BONDING QUANDARY | CATALYSTS

POPULATION ANALYSIS | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HOLES | CHEMISTRY, PHYSICAL | BONDING QUANDARY | CATALYSTS

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2014, Volume 10, Issue 10, pp. 4417 - 4431

Recently, we introduced an effective atom-pairwise partition of the many-body symmetry-adapted perturbation theory (SAPT) interaction energy decomposition,...

MOLECULAR-INTERACTIONS | BENZENE | INTRINSIC ATOMIC ORBITALS | AB-INITIO | SUBSTITUENTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HOST | BASIS-SETS | SANDWICH | DISTRIBUTED MULTIPOLE ANALYSIS | ELECTRON LOCALIZATION

MOLECULAR-INTERACTIONS | BENZENE | INTRINSIC ATOMIC ORBITALS | AB-INITIO | SUBSTITUENTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HOST | BASIS-SETS | SANDWICH | DISTRIBUTED MULTIPOLE ANALYSIS | ELECTRON LOCALIZATION

Journal Article

JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 08/2010, Volume 114, Issue 33, pp. 8923 - 8931

A novel analysis of the chemical bonding pattern in the valence isoelectronic series of triatomic molecules O-3, S-3, SO2, and OS2 is reported It is based on...

VIBRATIONAL FREQUENCIES | INTRINSIC LOCAL CONSTITUENTS | ELECTRONIC WAVE-FUNCTIONS | OZONE MOLECULE | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHAPPUIS-BAND ABSORPTION | INTERSECTION SEAM | GAUSSIAN-BASIS SETS | STRATOSPHERIC OZONE | EXCITED-STATES

VIBRATIONAL FREQUENCIES | INTRINSIC LOCAL CONSTITUENTS | ELECTRONIC WAVE-FUNCTIONS | OZONE MOLECULE | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHAPPUIS-BAND ABSORPTION | INTERSECTION SEAM | GAUSSIAN-BASIS SETS | STRATOSPHERIC OZONE | EXCITED-STATES

Journal Article

Journal of the American Chemical Society, ISSN 0002-7863, 08/1993, Volume 115, Issue 17, pp. 7806 - 7817

We have calculated the kinetic isotope effect of the reaction CF3 + CD3H by a semiclassical method that gives insight into tunneling paths for hydrogen atom...

INTRINSIC REACTION COORDINATE | MOLECULAR-DYNAMICS | POLYATOMIC-MOLECULES | UNIMOLECULAR REACTION | CHEMICAL-REACTION RATES | COMPUTER-PROGRAM | POTENTIAL-ENERGY SURFACES | RATE CONSTANTS | NDDO APPROXIMATION | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION-STATE THEORY | Evaluation | Tunneling (Physics) | Quantum chemistry | Analysis | Atomic orbitals

INTRINSIC REACTION COORDINATE | MOLECULAR-DYNAMICS | POLYATOMIC-MOLECULES | UNIMOLECULAR REACTION | CHEMICAL-REACTION RATES | COMPUTER-PROGRAM | POTENTIAL-ENERGY SURFACES | RATE CONSTANTS | NDDO APPROXIMATION | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION-STATE THEORY | Evaluation | Tunneling (Physics) | Quantum chemistry | Analysis | Atomic orbitals

Journal Article

01/2017, ISBN 3319272810

Gaussian-type functions (GTFs) | Cystosine dimer | Electronic states of | Hartree-Fock method | Ab initio methods | Basis set superposition error (BSSE) | Bimolecular systems | Single-configuration methods | Valence-Rydberg mixing | Molecular orbitals (MOs) | Potential energy hypersurfaces (PEHs) | Classical valence bond theory | p-benzosemiquinone radical anion | Temporary negative ion (TNI) | Configuration interaction (CI) | Jablonski diagram | Excitation energy | Adiabatic electroaffinity (AEA) | Configuration interaction-singles (CIS) | Basis set cage effects | Hartree-Fock potential | Franck-Condon factors | Oxygen-dependent PUVA mechanism | Electronic structure calculations | Psoralen + O | Time-Dependent DFT (TD-DFT) approach | Environmental effects adding | Multireference coupled-cluster (MRCC) methods | Zero-point vibrational energy (ZVE) | General overview | Basis sets | BSSE for | Green’s function approach | Furocoumarins | Methods | Anionic systems | Electronic excitations | Pople-Nesbet equations | Reaction dynamics (RD) | Linear interpolation in internal coordinates (LIIC) | Negative electron affinities | Many-body perturbation theory (MBPT) | Born-Oppenheimer approximation | Canonical spin orbitals | Photophysical and photochemical process | Multiconfigurational self-consistent-field (MCSCF) wave function | Franck-Condon principle | Multireference CI (MRCI) | Potential energy curves (PECs) | Spurious solutions in anions | Photodynamic therapy (PDT) | Photoinduced reactions | Tamm-Dancoff approach | Minimum energy path (MEP) | Conical intersections (CIs) | Drawbacks | Photoinduced reactions in | Multiconfigurational methods | Polarized continuum model (PCM) | Intersystem-crossing (ISC) | Nucleic acid bases (NABs) | Advantages | Intrinsic reaction coordinate (IRC) | Thymine | PUVA mechanism | Excited states | Schrödinger equation | Psoralen | Linear combination of atomic orbitals (LCAO) approach | In bimolecular systems | VB theory | Electronic states of anionic systems | Electronic couplings computation | Transition dipole moment (TDM) | Wigner-Witmer rules | Møller-Plesset perturbation theory (MPPT)

Book Chapter

Journal of the American Chemical Society, ISSN 0002-7863, 09/2002, Volume 124, Issue 37, pp. 11142 - 11147

Degenerate hydrogen atom exchange reactions have been studied using calculations, based on density functional theory (DFT), for (i) benzyl radical plus...

OXIDATION | INTRINSIC BARRIERS | ENZYME CATALYSIS | MOLECULAR-ORBITAL METHODS | TYROSINE | COMPLEXES | PHOTOSYSTEM-II | BASIS-SETS | RADICALS | CHEMISTRY, MULTIDISCIPLINARY | DRIVING-FORCE | Protons | Thermodynamics | Free Radicals - chemistry | Phenol - chemistry | Models, Molecular | Phenols - chemistry | Methanol - chemistry | Hydrogen - chemistry | Toluene - chemistry | Usage | Hydrogen | Toluene | Phenols | Density functionals | Atomic properties | Chemical properties

OXIDATION | INTRINSIC BARRIERS | ENZYME CATALYSIS | MOLECULAR-ORBITAL METHODS | TYROSINE | COMPLEXES | PHOTOSYSTEM-II | BASIS-SETS | RADICALS | CHEMISTRY, MULTIDISCIPLINARY | DRIVING-FORCE | Protons | Thermodynamics | Free Radicals - chemistry | Phenol - chemistry | Models, Molecular | Phenols - chemistry | Methanol - chemistry | Hydrogen - chemistry | Toluene - chemistry | Usage | Hydrogen | Toluene | Phenols | Density functionals | Atomic properties | Chemical properties

Journal Article

07/2012, ISBN 1118119967, 24

This chapter contains sections titled: Finding the electrons in atomic wavefunctions Atomic orbitals and their graphical representation Atomic electron...

intrinsic building blocks “found” in ECP in NBO output | electrons, building blocks of wavefunctions, the atomic spin‐orbitals | maximum‐occupancy, “local NOs,” NBO occupancy variations and NBO forms | DODS for spins concept for open‐shell species, NBO and UHF‐type DODS | “natural” choice of orbitals, NAOs in replacing ESS basis AOs for wavefunction

intrinsic building blocks “found” in ECP in NBO output | electrons, building blocks of wavefunctions, the atomic spin‐orbitals | maximum‐occupancy, “local NOs,” NBO occupancy variations and NBO forms | DODS for spins concept for open‐shell species, NBO and UHF‐type DODS | “natural” choice of orbitals, NAOs in replacing ESS basis AOs for wavefunction

Book Chapter

Journal of Computational Chemistry, ISSN 0192-8651, 05/2014, Volume 35, Issue 13, pp. 965 - 977

In recent years, the basic problem of understanding chemical bonding, nonbonded, and/or van der Waals interactions has been intensively debated in terms of...

bond center | van der Waals interaction | PAEM‐MO diagram | ab initio methods | HH bonding | chemical bonding | H-H bonding | PAEM-MO diagram | ORGANIC-MOLECULES | ELECTRON | MOLECULAR FACE THEORY | HH bonding | NONCOVALENT INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | HYDROGEN | CHEMISTRY | ATOMS | ORBITALS | AB-INITIO METHOD | INTRINSIC CHARACTERISTIC CONTOURS

bond center | van der Waals interaction | PAEM‐MO diagram | ab initio methods | HH bonding | chemical bonding | H-H bonding | PAEM-MO diagram | ORGANIC-MOLECULES | ELECTRON | MOLECULAR FACE THEORY | HH bonding | NONCOVALENT INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | HYDROGEN | CHEMISTRY | ATOMS | ORBITALS | AB-INITIO METHOD | INTRINSIC CHARACTERISTIC CONTOURS

Journal Article

Nuclear Inst. and Methods in Physics Research, B, ISSN 0168-583X, 11/2018, Volume 435, pp. 74 - 78

We have calculated possible migration trajectories for single-charged interstitial O anion using large-scale hybrid density functional theory within linear...

α-Al2O3(corundum, sapphire) | Charged oxygen interstitial diffusion | Hybrid DFT-LCAO calculations | α-Al | corundum, sapphire | FREQUENCIES | alpha-Al2O3(corundum, sapphire) | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INTRINSIC DEFECTS | PHYSICS, NUCLEAR | OPTICAL-TRANSITIONS | MODEL | RADIATION | DENSITY | ALPHA-AL2O3 | INSTRUMENTS & INSTRUMENTATION | MGO | NUCLEAR SCIENCE & TECHNOLOGY | DIFFUSION | H-CENTERS

α-Al2O3(corundum, sapphire) | Charged oxygen interstitial diffusion | Hybrid DFT-LCAO calculations | α-Al | corundum, sapphire | FREQUENCIES | alpha-Al2O3(corundum, sapphire) | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INTRINSIC DEFECTS | PHYSICS, NUCLEAR | OPTICAL-TRANSITIONS | MODEL | RADIATION | DENSITY | ALPHA-AL2O3 | INSTRUMENTS & INSTRUMENTATION | MGO | NUCLEAR SCIENCE & TECHNOLOGY | DIFFUSION | H-CENTERS

Journal Article