Journal of Computational Chemistry, ISSN 0192-8651, 05/2016, Volume 37, Issue 12, pp. 1059 - 1067

.... We demonstrate by numerical examples that, in the simplest case of the CCD equations, we can sparsify the amplitude correction by setting, on average, roughly 90...

quasi‐Newton | sparsity | coupled‐cluster methods | sparse correction | solvers | quasi-Newton | coupled-cluster methods | SINGULAR-VALUE DECOMPOSITION | BRILLOUIN-WIGNER | INEXACT NEWTON METHODS | DOUBLES MODEL | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | TRIPLES CORRECTION T | INTEGRALS | PERTURBATION-THEORY | MULTIREFERENCE | QUANTUM-CHEMISTRY | Algorithms

quasi‐Newton | sparsity | coupled‐cluster methods | sparse correction | solvers | quasi-Newton | coupled-cluster methods | SINGULAR-VALUE DECOMPOSITION | BRILLOUIN-WIGNER | INEXACT NEWTON METHODS | DOUBLES MODEL | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | TRIPLES CORRECTION T | INTEGRALS | PERTURBATION-THEORY | MULTIREFERENCE | QUANTUM-CHEMISTRY | Algorithms

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 01/2016, Volume 144, Issue 2, p. 024102

Molecular response properties for ground and excited states and for transitions between these states are defined by solving the time-dependent Schrodinger equation for a molecular system in a field...

FULL CCSDT MODEL | PERTURBATION-THEORY | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CONFIGURATION-INTERACTION | EXCITED-STATE PROPERTIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPEN-SHELL SYSTEMS | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE | Configuration interaction | Parameterization | Response functions | Equations of motion | Periodic variations | Coupling (molecular) | Time dependence | Properties (attributes) | Equivalence | Mathematical analysis | Eigenvalues | Clusters | Schroedinger equation | Eigenvectors | Eigen values

FULL CCSDT MODEL | PERTURBATION-THEORY | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CONFIGURATION-INTERACTION | EXCITED-STATE PROPERTIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPEN-SHELL SYSTEMS | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE | Configuration interaction | Parameterization | Response functions | Equations of motion | Periodic variations | Coupling (molecular) | Time dependence | Properties (attributes) | Equivalence | Mathematical analysis | Eigenvalues | Clusters | Schroedinger equation | Eigenvectors | Eigen values

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2009, Volume 131, Issue 23, pp. 234109 - 234109-15

.... The final equations are then evaluated. Due to the commutator based nature of the algorithm, it is also applicable to the evaluation of quantities needed for response theory. Different aspects of the theory and implementation are illustrated by calculations on model systems. Furthermore, all fundamental excitation energies of ethylene oxide are calculated.

TENSOR CONTRACTION ENGINE | POLYATOMIC-MOLECULES | EXCITATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | REPRESENTATION | vibrational states | FIELD CALCULATIONS | coupled cluster calculations | excited states | POTENTIAL-ENERGY SURFACES | ETHYLENE-OXIDE | FORCE-FIELD | organic compounds | SPECTRA

TENSOR CONTRACTION ENGINE | POLYATOMIC-MOLECULES | EXCITATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | REPRESENTATION | vibrational states | FIELD CALCULATIONS | coupled cluster calculations | excited states | POTENTIAL-ENERGY SURFACES | ETHYLENE-OXIDE | FORCE-FIELD | organic compounds | SPECTRA

Journal Article

Physical review. X, ISSN 2160-3308, 2017, Volume 7, Issue 3, p. 031059

We present numerical results for the equation of state of an infinite chain of hydrogen atoms...

MULTIREFERENCE PERTURBATION-THEORY | QUANTUM MONTE-CARLO | MATRIX RENORMALIZATION-GROUP | WAVE-FUNCTION | COUPLED-CLUSTER SINGLES | CONFIGURATION-INTERACTION | PHYSICS, MULTIDISCIPLINARY | GAUSSIAN-BASIS | GREENS-FUNCTION | CORRELATED CALCULATIONS | EMBEDDING THEORY | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

MULTIREFERENCE PERTURBATION-THEORY | QUANTUM MONTE-CARLO | MATRIX RENORMALIZATION-GROUP | WAVE-FUNCTION | COUPLED-CLUSTER SINGLES | CONFIGURATION-INTERACTION | PHYSICS, MULTIDISCIPLINARY | GAUSSIAN-BASIS | GREENS-FUNCTION | CORRELATED CALCULATIONS | EMBEDDING THEORY | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 06/2017, Volume 146, Issue 21, p. 214111

A simple scheme for calculating approximate transition moments within the framework of the equation of motion coupled cluster method is proposed...

SPACE | EXCITATION-ENERGIES | SHELL | EXCITED-STATE PROPERTIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CHEMISTRY, PHYSICAL | LINEAR-RESPONSE FUNCTION | EFFICIENT | COUPLED-CLUSTER THEORY | BIORTHOGONAL APPROACH | PROBABILITIES | Clusters | Eigenvectors | Equations of motion | Mathematical analysis | ARTICLES

SPACE | EXCITATION-ENERGIES | SHELL | EXCITED-STATE PROPERTIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CHEMISTRY, PHYSICAL | LINEAR-RESPONSE FUNCTION | EFFICIENT | COUPLED-CLUSTER THEORY | BIORTHOGONAL APPROACH | PROBABILITIES | Clusters | Eigenvectors | Equations of motion | Mathematical analysis | ARTICLES

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 04/2010, Volume 132, Issue 15, pp. 154103 - 154103-11

The completely renormalized equation-of-motion coupled-cluster approach with singles, doubles, and noniterative triples [CR-EOMCCSD...

iterative methods | CONFIGURATION-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SAC-CI | PROTONATION STATES | OPEN-SHELL | 2ND-ORDER PERTURBATION-THEORY | coupled cluster calculations | excited states | proteins | molecular biophysics | CHARGE-TRANSFER | ELECTRONIC EXCITATIONS | GAUSSIAN-BASIS SETS | TRIPLE EXCITATION CORRECTIONS | Quantum Theory | Algorithms | Green Fluorescent Proteins - chemistry | Dimerization | Porphyrins - chemistry | BENCHMARKS | EXCITED STATES | EXCITATION | ELECTRONS | PORPHYRINS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | CORRELATIONS | DIMERS | ELECTRONIC STRUCTURE | FUNCTIONS | electronic structure methods | Equation-of-Motion Coupled Cluster | Environmental Molecular Sciences Laboratory | calculations | excitations

iterative methods | CONFIGURATION-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SAC-CI | PROTONATION STATES | OPEN-SHELL | 2ND-ORDER PERTURBATION-THEORY | coupled cluster calculations | excited states | proteins | molecular biophysics | CHARGE-TRANSFER | ELECTRONIC EXCITATIONS | GAUSSIAN-BASIS SETS | TRIPLE EXCITATION CORRECTIONS | Quantum Theory | Algorithms | Green Fluorescent Proteins - chemistry | Dimerization | Porphyrins - chemistry | BENCHMARKS | EXCITED STATES | EXCITATION | ELECTRONS | PORPHYRINS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | CORRELATIONS | DIMERS | ELECTRONIC STRUCTURE | FUNCTIONS | electronic structure methods | Equation-of-Motion Coupled Cluster | Environmental Molecular Sciences Laboratory | calculations | excitations

Journal Article

Molecular physics, ISSN 1362-3028, 2015, Volume 113, Issue 19-20, pp. 3085 - 3127

...) equation-of-motion (EOM) coupled-cluster (CC) method with singles, doubles, and non-iterative triples, abbreviated as δ-CR-EOMCCSD...

completely renormalised approaches | equation-of-motion coupled-cluster methods | benchmarking quantum chemistry methods | non-iterative triples corrections | electronically excited states | RADIATIONLESS DECAY CHANNEL | SINGLE-REFERENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOUBLES MODEL | FULL CONFIGURATION-INTERACTION | 2ND-ORDER PERTURBATION-THEORY | ACTIVE THERMOCHEMICAL TABLES | DENSITY-FUNCTIONAL THEORIES | EXCITED ELECTRONIC STATES | BASIS-SETS | BOND-BREAKING | Methods | Coupling (molecular) | Utilities | Energy use | Molecular physics | Mathematical analysis | Benchmarking | Spectra | Excitation | completely renormalized approaches | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

completely renormalised approaches | equation-of-motion coupled-cluster methods | benchmarking quantum chemistry methods | non-iterative triples corrections | electronically excited states | RADIATIONLESS DECAY CHANNEL | SINGLE-REFERENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOUBLES MODEL | FULL CONFIGURATION-INTERACTION | 2ND-ORDER PERTURBATION-THEORY | ACTIVE THERMOCHEMICAL TABLES | DENSITY-FUNCTIONAL THEORIES | EXCITED ELECTRONIC STATES | BASIS-SETS | BOND-BREAKING | Methods | Coupling (molecular) | Utilities | Energy use | Molecular physics | Mathematical analysis | Benchmarking | Spectra | Excitation | completely renormalized approaches | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Journal Article

Molecular Physics: Proceedings of Molecular Quantum Mechanics 2013, ISSN 0026-8976, 03/2014, Volume 112, Issue 5-6, pp. 616 - 638

The similarity transformed equation of motion coupled cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence...

coupled cluster | equation of motion coupled cluster | electronically excited states | Coupled cluster | Electronically excited states | Equation of motion coupled cluster | SINGLE | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | FORMULATION | 2ND-ORDER PERTURBATION-THEORY | MOLLER-PLESSET | EXCITATION-ENERGIES | ANALYTICAL ENERGY GRADIENTS | FOCK-SPACE | ELECTRON CORRELATION | Theory | Coupling (molecular) | Orbitals | Similarity | Clusters | Benchmarking | Standard deviation | Excitation | Equations of motion

coupled cluster | equation of motion coupled cluster | electronically excited states | Coupled cluster | Electronically excited states | Equation of motion coupled cluster | SINGLE | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | FORMULATION | 2ND-ORDER PERTURBATION-THEORY | MOLLER-PLESSET | EXCITATION-ENERGIES | ANALYTICAL ENERGY GRADIENTS | FOCK-SPACE | ELECTRON CORRELATION | Theory | Coupling (molecular) | Orbitals | Similarity | Clusters | Benchmarking | Standard deviation | Excitation | Equations of motion

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2010, Volume 132, Issue 1, pp. 014109 - 014109-13

The frozen natural orbital (FNO) approach, which has been successfully used in ground-state coupled-cluster calculations, is extended to open-shell ionized electronic states within equation-of-motion coupled-cluster (EOM-IP-CC) formalism...

dissociation energies | CONFIGURATION-INTERACTION METHOD | DNA BASES | ground states | nitrogen | PLESSET PERTURBATION-THEORY | molecular electronic states | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GUANINE TAUTOMERS | hydrogen | OPEN-SHELL | water | potential energy surfaces | coupled cluster calculations | perturbation theory | IONIZATION-POTENTIALS | beryllium | organic compounds | INDEPENDENT PARTITIONING TECHNIQUE | GAUSSIAN-BASIS SETS | total energy | ELECTRONIC-STRUCTURE

dissociation energies | CONFIGURATION-INTERACTION METHOD | DNA BASES | ground states | nitrogen | PLESSET PERTURBATION-THEORY | molecular electronic states | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GUANINE TAUTOMERS | hydrogen | OPEN-SHELL | water | potential energy surfaces | coupled cluster calculations | perturbation theory | IONIZATION-POTENTIALS | beryllium | organic compounds | INDEPENDENT PARTITIONING TECHNIQUE | GAUSSIAN-BASIS SETS | total energy | ELECTRONIC-STRUCTURE

Journal Article

Chemical Physics Letters, ISSN 0009-2614, 11/2015, Volume 641, pp. 146 - 152

[Display omitted] •The pseudo-adiabatic EA-EOMCCSD electron affinities are in a good agreement with the experimental values.•The quality of calculated EOMCCSD...

AROMATIC-HYDROCARBONS | DOUBLES | EXCITED-STATE | CONNECTED TRIPLE EXCITATIONS | FULL INCLUSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CHEMISTRY, PHYSICAL | BASIS-SETS | EXTENSION | AFFINITIES | PHOTOELECTRON-SPECTROSCOPY | Ionization | Methods | electron | Environmental Molecular Sciences Laboratory | coupled cluster | polyacenes | Equation of motion | benzene

AROMATIC-HYDROCARBONS | DOUBLES | EXCITED-STATE | CONNECTED TRIPLE EXCITATIONS | FULL INCLUSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CHEMISTRY, PHYSICAL | BASIS-SETS | EXTENSION | AFFINITIES | PHOTOELECTRON-SPECTROSCOPY | Ionization | Methods | electron | Environmental Molecular Sciences Laboratory | coupled cluster | polyacenes | Equation of motion | benzene

Journal Article

11.
Full Text
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model

Chemical physics letters, ISSN 0009-2614, 2001, Volume 338, Issue 4-6, pp. 375 - 384

.... Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons...

BASIS SETS | EXCITATION-ENERGIES | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | DOUBLES MODEL | INCLUSION | INDEPENDENT PARTITIONING TECHNIQUE | COUPLED-CLUSTER THEORY | EXCITED-STATES | SYMMETRY-BREAKING

BASIS SETS | EXCITATION-ENERGIES | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | DOUBLES MODEL | INCLUSION | INDEPENDENT PARTITIONING TECHNIQUE | COUPLED-CLUSTER THEORY | EXCITED-STATES | SYMMETRY-BREAKING

Journal Article

Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 03/2011, Volume 83, Issue 3, p. 032723

State-of-the-art ab initio techniques have been applied to compute the potential energy curves of the (BaRb)(+) molecular ion in the Born-Oppenheimer...

POLARIZABILITIES | ELEMENTS | RATES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MODEL | OPTICS | COUPLED-CLUSTER THEORY | Physics - Atomic Physics | Atomic Physics | Physics | POTENTIAL ENERGY | BARIUM IONS | EQUATIONS OF MOTION | APPROXIMATIONS | CALCULATION METHODS | ENERGY RANGE | EQUATIONS | IONS | ELECTRONIC STRUCTURE | ENERGY LEVELS | RELATIVISTIC RANGE | CROSS SECTIONS | CONFIGURATION INTERACTION | EIGENVECTORS | CHARGED PARTICLES | DIPOLE MOMENTS | MULTIPLETS | PROPAGATOR | DIFFERENTIAL EQUATIONS | BORN-OPPENHEIMER APPROXIMATION | EXCITED STATES | DISTANCE | ENERGY | MOLECULAR IONS | TRIPLETS | ATOMIC AND MOLECULAR PHYSICS | MATRIX ELEMENTS | L-S COUPLING | COUPLING | INTERMEDIATE COUPLING | PARTIAL DIFFERENTIAL EQUATIONS | POLARIZATION | INTERATOMIC DISTANCES | RUBIDIUM IONS

POLARIZABILITIES | ELEMENTS | RATES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MODEL | OPTICS | COUPLED-CLUSTER THEORY | Physics - Atomic Physics | Atomic Physics | Physics | POTENTIAL ENERGY | BARIUM IONS | EQUATIONS OF MOTION | APPROXIMATIONS | CALCULATION METHODS | ENERGY RANGE | EQUATIONS | IONS | ELECTRONIC STRUCTURE | ENERGY LEVELS | RELATIVISTIC RANGE | CROSS SECTIONS | CONFIGURATION INTERACTION | EIGENVECTORS | CHARGED PARTICLES | DIPOLE MOMENTS | MULTIPLETS | PROPAGATOR | DIFFERENTIAL EQUATIONS | BORN-OPPENHEIMER APPROXIMATION | EXCITED STATES | DISTANCE | ENERGY | MOLECULAR IONS | TRIPLETS | ATOMIC AND MOLECULAR PHYSICS | MATRIX ELEMENTS | L-S COUPLING | COUPLING | INTERMEDIATE COUPLING | PARTIAL DIFFERENTIAL EQUATIONS | POLARIZATION | INTERATOMIC DISTANCES | RUBIDIUM IONS

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 129, Issue 19, p. 194105

A noniterative N (7) triples correction for the equation-of-motion coupled-cluster method with single and double substitutions (CCSD) is presented...

LINEAR-RESPONSE | MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FULL CONFIGURATION-INTERACTION | bonds (chemical) | VIBRATIONAL FREQUENCIES | EXCITED ELECTRONIC STATES | QUANTUM-CHEMISTRY | WAVE-FUNCTIONS | EXCITATION-ENERGIES | coupled cluster calculations | perturbation theory | organic compounds | BOND-BREAKING | NEGATIVE-IONS

LINEAR-RESPONSE | MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FULL CONFIGURATION-INTERACTION | bonds (chemical) | VIBRATIONAL FREQUENCIES | EXCITED ELECTRONIC STATES | QUANTUM-CHEMISTRY | WAVE-FUNCTIONS | EXCITATION-ENERGIES | coupled cluster calculations | perturbation theory | organic compounds | BOND-BREAKING | NEGATIVE-IONS

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 02/2010, Volume 132, Issue 8, pp. 084102 - 084102-7

We present a study of excitation energies in solution at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory...

NONEQUILIBRIUM SOLVATION | MANY-BODY METHODS | ANISOTROPIC DIELECTRICS | LINEAR-RESPONSE | SELF-CONSISTENT-FIELD | TRANSITION-PROBABILITIES | CONFIGURATION-INTERACTION | ACROLEIN | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AQUEOUS-SOLUTION

NONEQUILIBRIUM SOLVATION | MANY-BODY METHODS | ANISOTROPIC DIELECTRICS | LINEAR-RESPONSE | SELF-CONSISTENT-FIELD | TRANSITION-PROBABILITIES | CONFIGURATION-INTERACTION | ACROLEIN | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AQUEOUS-SOLUTION

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 05/2011, Volume 134, Issue 17, pp. 174110 - 174110-9

... Schrödinger equation (ACSE) [ D. A. Mazziotti , Phys. Rev. Lett. 97 , 143002 ( 2006 ) ], it is shown, recovers both single- and multi-reference electron correlation...

REDUCED DENSITY-MATRICES | COLOR-TUNING MECHANISM | ORGANIC-PHOTOCHEMISTRY | WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | BEETLE BIOLUMINESCENCE | ELECTRONIC-STRUCTURE CALCULATIONS | CONICAL INTERSECTIONS | ENERGY BARRIERS | FIREFLY BIOLUMINESCENCE | Thermodynamics | Luminescent Agents - chemistry | Algorithms | Animals | Fireflies - chemistry | Firefly Luciferin - chemistry | Heterocyclic Compounds, 1-Ring - chemistry | Models, Chemical | Computer Simulation | Luminescence | Electrons

REDUCED DENSITY-MATRICES | COLOR-TUNING MECHANISM | ORGANIC-PHOTOCHEMISTRY | WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | BEETLE BIOLUMINESCENCE | ELECTRONIC-STRUCTURE CALCULATIONS | CONICAL INTERSECTIONS | ENERGY BARRIERS | FIREFLY BIOLUMINESCENCE | Thermodynamics | Luminescent Agents - chemistry | Algorithms | Animals | Fireflies - chemistry | Firefly Luciferin - chemistry | Heterocyclic Compounds, 1-Ring - chemistry | Models, Chemical | Computer Simulation | Luminescence | Electrons

Journal Article