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The Journal of chemical physics, ISSN 1089-7690, 2011, Volume 135, Issue 10, pp. 104111 - 104111-18
.... Our method combines the cluster-in-molecule approach of Li and co-workers [ J. Chem. Phys. 131 , 114109 ( 2009 )] 10.1063/1.3218842 with the frozen natural orbital... 
PNO-CI | CONFIGURATION-INTERACTION | GROUND-STATE | TRIPLES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | CORRELATION-ENERGY | IMPLEMENTATION | CHEMISTRY, PHYSICAL | SYSTEMS | ELECTRON CORRELATION METHODS | NATURAL ORBITALS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2007, Volume 3, Issue 4, pp. 1312 - 1328
A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the CCSD(T) method (singles... 
WATER CLUSTERS | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CHEMISTRY, PHYSICAL | COMPUTATIONAL CHEMISTRY | BINDING-ENERGIES | GAUSSIAN-BASIS SETS | BOND-BREAKING | ELECTRON CORRELATION
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2011, Volume 134, Issue 11, pp. 114102 - 114102-15
.... The ic-MRCC approach is based on a straightforward generalization of the single-reference coupled cluster ansatz in which an exponential operator is applied to a multiconfigurational wave function... 
PERTURBATION-THEORY | BRILLOUIN-WIGNER | SINGLE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | STATE | SIZE-EXTENSIVE MODIFICATION | FULL CONFIGURATION-INTERACTION | OPEN-SHELL | EQUATION | ELECTRON CORRELATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2018, Volume 14, Issue 8, pp. 4335 - 4352
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2018, Volume 140, Issue 2, pp. 594 - 597
To realize the molecular design of new functional silver­(I) clusters, a new synthetic approach has been proposed, by which the weakly coordinating ligands NO3... 
CORE | CHALCOGENIDE CLUSTERS | NANOPARTICLES | METAL NANOCLUSTERS | COMPLEXES | SUPERATOM | MONOLAYER | EMISSION | CHEMISTRY, MULTIDISCIPLINARY | ARCHITECTURES | PROTECTED GOLD CLUSTERS | Silver compounds | Amino acids | Thiols | Chemical synthesis | Analysis | Electric properties
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2011, Volume 134, Issue 21, pp. 214116 - 214116-19
A state-specific partially internally contracted multireference coupled cluster approach is presented for general complete active spaces with arbitrary number of active electrons... 
SINGLE-REFERENCE FORMALISM | CONFIGURATION-INTERACTION CALCULATIONS | REDUCED DENSITY-MATRICES | N-ELECTRON SYSTEMS | QUANTUM-CHEMISTRY | IRREDUCIBLE BRILLOUIN CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | POTENTIAL-ENERGY CURVES | SIZE-EXTENSIVE MODIFICATION | EXCITED-STATES
Journal Article
Research Policy, ISSN 0048-7333, 11/2015, Volume 44, Issue 9, pp. 1749 - 1762
....•Articles in the PubMed database are geolocalized using the affiliation data.•Using a graph approach based on k-shell decomposition we detect biomedical clusters... 
Bio-pharmaceutical industry | Innovation clusters | Network analysis | POPULATION | MANAGEMENT | INDUSTRIES | FIRMS | MODEL
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2018, Volume 14, Issue 12, pp. 6317 - 6326
... chemistry problems on a quantum computer. Although being exact in the limit of including all possible coupled cluster excitations, practically, the accuracy of this approach depends on the number and type of terms are included in the wave... 
CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Potential energy | Quantum chemistry | Entanglement | Qubits (quantum computing) | Parameterization | Factorization | Quantum computers | Organic chemistry | Quantum computing | Mathematical analysis | Energy conservation | Clusters | Excitation | Quantum theory
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 11/2018, Volume 711, pp. 27 - 31
[Display omitted] •The 3Π state of MgO is well described by the CCSD(T) approach.•The 1Σ+ state of MgO is shows significant differences between the CCSDT and CCSD... 
Core correlation | CCSD(T) | CCSDT | CCSDTQ | BORON | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | WAVE-FUNCTIONS | NEON | AFFINITIES | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2008, Volume 129, Issue 23, pp. 231101 - 231101-4
...) to the ground state correlation energy and a ring-diagram simplification of the coupled cluster doubles (CCD) equations... 
CHEMISTRY, PHYSICAL | RPA calculations | coupled cluster calculations | ground states | CCSD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Physics - Other Condensed Matter
Journal Article
Journal of chemical and engineering data, ISSN 0021-9568, 01/2019, Volume 64, Issue 1, pp. 255 - 261
In the framework of the binary quantum cluster equilibrium theory, we introduce a cluster approach to access activity coefficients of binary mixtures... 
ENGINEERING, CHEMICAL | THERMODYNAMIC PROPERTIES | MOLECULAR SIMULATION | THERMODYNAMICS | BINARY-MIXTURES | INFINITE-DILUTION | SOLUTES | IONIC LIQUIDS | CHEMISTRY, MULTIDISCIPLINARY | WATER
Journal Article