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The Journal of Chemical Physics, ISSN 0021-9606, 02/2018, Volume 148, Issue 5, p. 051101
Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for... 
WAVE-FUNCTIONS | LIGHT-PULSES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOUBLES MODEL | ORBITALS | PHYSICS | Clusters | Time dependence | Equations of motion | Mathematical analysis
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2013, Volume 139, Issue 6, p. 064313
The excitation energies of the four lowest-lying singlet excited states of the TiO2, Ti2O4, and Ti3O6 clusters are calculated by a variety of different... 
DENSITY | EXCITED ELECTRONIC STATES | WAVE-FUNCTION | EXCITATION-ENERGIES | ORBITAL THEORY | (TIO2)(N) | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BASIS-SETS | TITANIUM-DIOXIDE | OPEN-SHELL | 2ND-ORDER PERTURBATION-THEORY | Nanocomposites | Mathematical analysis | Clusters | Nanostructure | Excitation | Computational efficiency | Inclusions | Titanium dioxide
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2016, Volume 145, Issue 3, p. 034102
The use of back-transformed pair natural orbitals in the calculation of excited state energies, ionization potentials, and electron affinities is investigated... 
FOCK | EXCITATION-ENERGIES | APPROXIMATE | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CHEMISTRY, PHYSICAL | BASIS-SETS | EFFICIENT | Clusters | Ionization potentials | Orbitals | Equations of motion | ATOMIC AND MOLECULAR PHYSICS | EXCITED STATES | IONIZATION POTENTIAL | EQUATIONS OF MOTION
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2017, Volume 146, Issue 7, p. 074103
An efficient scheme for the automatic selection of an active space for similarity transformed equations of motion (STEOM) coupled cluster method is proposed.... 
EXCITATION-ENERGIES | MOLECULAR APPLICATIONS | CONFIGURATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | DENSITY-FUNCTIONAL THEORY | FOCK-SPACE | OPEN-SHELL | DERIVATIVES | EXCITED-STATES | NATURAL ORBITALS | Similarity | Mathematical analysis | Clusters | Black boxes | Configuration interaction | Charge transfer | Equations of motion
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2019, Volume 150, Issue 14, p. 144106
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 16, p. 164117
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2017, Volume 146, Issue 14, p. 144104
Simplifications or modifications of coupled cluster methods such as the CCSD (coupled cluster singles and doubles) model often perform better than the original... 
EXCITATION-ENERGIES | SINGLE | APPROXIMATION | NONORTHOGONAL GEMINALS | TRIPLE-EXCITATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | OPEN-SHELL | DESCRIBE | ELECTRONIC STATES | MOLECULES | Clusters | Organic chemistry | Ground state | Approximation | Equations of motion | Test procedures
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2014, Volume 140, Issue 17, p. 174114
The equation-of-motion coupled cluster (EOM-CC) framework has been used for deriving a novel series of perturbative corrections to the coupled cluster singles... 
FULL CCSDT MODEL | 5TH-ORDER | TRIPLE | DOUBLES METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | MOLECULAR ELECTRONIC-STRUCTURE | ENERGIES | Perturbation theory | Clusters | Configuration interaction | HAMILTONIANS | DISTURBANCES | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | EQUATIONS OF MOTION | PERTURBATION THEORY
Journal Article
Journal Article