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Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2017, Volume 13, Issue 12, p. 5966
Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in... 
Perturbation theory | Spectroscopy | Correlation | Thermochemistry | Benchmarks | Molecular chains | Operators (mathematics) | Perturbation methods | Clusters | Dimers | Wave functions | Electrons | Linearization
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2017, Volume 117, Issue 24
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 36, pp. 23424 - 23432
We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we... 
First ionization potential | Coupling (molecular) | Electron states | Correlation analysis | Electron affinity | Clusters | Relativism | Thorium oxides | Electrons | Relativistic effects
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 2019, Volume 15, Issue 7, pp. 4021 - 4035
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2017, Volume 13, Issue 12, pp. 5966 - 5983
Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in... 
CONFIGURATION-INTERACTION CALCULATIONS | MOLECULAR-SYSTEMS | STATES | SELF-CONSISTENT-FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY CURVES | ANTISYMMETRIZED PRODUCT | OPEN-SHELL | 2ND-ORDER PERTURBATION-THEORY | BASIS-SET CONVERGENCE
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2017, Volume 117, Issue 24, pp. e25455 - n/a
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2015, Volume 115, Issue 19, pp. 1289 - 1295
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from... 
quantum information theory | orbital interaction | orbital entanglement | electron correlation | chemical bonding | QUANTUM SCIENCE & TECHNOLOGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ATOMS | DENSITY-MATRICES | ENTROPY | Physics - Chemical Physics
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 09/2019, Volume 21, Issue 35, pp. 19039 - 19053
We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and... 
DIPOLE MOMENT | MOLECULAR-SYSTEMS | GROUND-STATE | CONFIGURATION-INTERACTION | MATRIX INFRARED-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | QUANTUM-CHEMICAL CALCULATIONS | ANTISYMMETRIC PRODUCTS | CUO(NG)(N) NG | TRIPLET EXCITATION-ENERGIES | THEORETICAL INVESTIGATIONS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2014, Volume 140, Issue 21, p. 214114
We present a new, non-variational orbital-optimization scheme for the antisymmetric product of one-reference orbital geminal wave function. Our approach is... 
DENSITY MATRICES | CORRELATED MOLECULAR CALCULATIONS | PAIR WAVE-FUNCTION | NONORTHOGONAL GEMINALS | LOW-LYING STATES | CHEMICAL-BONDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GENERALIZED BRILLOUIN THEOREM | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | NATURAL ORBITALS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2019, Volume 21, Issue 2, pp. 744 - 759
Understanding the binding mechanism in neptunyl clusters formed due to cation-cation interactions is of crucial importance in nuclear waste reprocessing and... 
AUXILIARY BASIS-SETS | MATRIX RENORMALIZATION-GROUP | COUPLED-CLUSTER METHOD | PENTAVALENT ACTINIDES | POPULATION ANALYSIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | QUANTUM-CHEMICAL CALCULATIONS | WATER EXCHANGE | MAGNETIC-PROPERTIES | ELECTRONIC-STRUCTURE CALCULATIONS | 2ND-ORDER PERTURBATION-THEORY
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 36, pp. 23424 - 23432
We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we... 
THORIUM MONOXIDE | DIPOLE MOMENT | MULTIREFERENCE NATURE | EXCITATION-ENERGIES | MATRIX INFRARED-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | ACTINIDE OXIDES | SYSTEMS | BASIS-SETS | MODEL
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2013, Volume 9, Issue 7, pp. 2959 - 2973
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 05/2014, Volume 89, Issue 20
We present an efficient approach to the electron correlation problem that is well suited for strongly interacting many-body systems, but requires only... 
PHYSICS, CONDENSED MATTER | MATRIX RENORMALIZATION-GROUP | WAVE-FUNCTIONS | QUANTUM-CHEMISTRY | NONORTHOGONAL GEMINALS | ENTANGLEMENT | ORBITALS | ANTISYMMETRIC PRODUCTS | CLUSTER
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 6, pp. 4317 - 4329
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2014, Volume 16, Issue 2, pp. 719 - 727
The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2014, Volume 16, Issue 2, pp. 719 - 727
The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum... 
URANIUM | ACTINIDE COMPOUNDS | MATRIX RENORMALIZATION-GROUP | XE ATOMS | MOLECULE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | 4 COMPLEXES | CUO(NG)(N) NG | ELECTRONIC-STRUCTURE | COPPER OXIDE
Journal Article
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