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chemistry, physical (156) 156
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multireference perturbation-theory (76) 76
chemistry, multidisciplinary (52) 52
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Journal of Computational Chemistry, ISSN 0192-8651, 06/2009, Volume 30, Issue 8, pp. 1319 - 1333
This article addresses an analysis of the physical effects required for the correct description of the ionic π → π* excited states in the frame of ab initio... 
VB analysis | vertical excitation | multireference perturbation theory | ionic excited states | molecular electronic structure | orbital optimization | ethene | Ethene | Ionic excited states | Orbital optimization | Molecular electronic structure | VB analysis; multireference perturbation theory | Vertical excitation
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 06/2009, Volume 30, Issue 8, pp. 1319 - 1333
Journal Article
ChemPhysChem, ISSN 1439-4235, 10/2018, Volume 19, Issue 19, pp. 2492 - 2499
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
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 09/2018, 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... 
Journal Article
Collection of Czechoslovak Chemical Communications, ISSN 0010-0765, 02/2003, Volume 68, Issue 2, pp. 387 - 404
The ground states of the transition-metal diatomic carbide cations, MC+ (M = Sc, Ti, V, and Cr), are studied using multireference configuration interaction... 
Multireference configuration interaction | Transition metals | Scandium | Vanadium | Chromium | Titanium | Ab initio calculations | Carbides | chromium | titanium | transition metals | scandium | multireference configuration interaction | TITANIUM CARBIDE | CHEMISTRY, MULTIDISCIPLINARY | WAVE-FUNCTIONS | ab initio calculations | carbides | vanadium | PROJECTION OPERATORS | ATOMS | BASIS-SETS | ENERGIES
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 06/2000, Volume 104, Issue 2, pp. 140 - 145
Journal Article
THEORETICAL CHEMISTRY ACCOUNTS, ISSN 1432-881X, 06/2000, Volume 104, Issue 2, pp. 140 - 145
Journal Article
Angewandte Chemie. International Edition, ISSN 1433-7851, 2018, Volume 57, Issue 52, pp. 17053 - 17057
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 07/2019, Volume 123, Issue 28, pp. 5980 - 5994
Experiments on the lowest lying singlet and triplet states of didehydropyrazine isomers (that focus on energy gaps, geometries, and vibrational frequencies)... 
MULTIREFERENCE PERTURBATION-THEORY | GEOMETRIES | SELF-CONSISTENT-FIELD | DIRADICALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | REACTIVITY | CHEMISTRY, PHYSICAL | BASIS-SETS | FORMULATION | PYRAZINE | BENZYNE
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 06/2018, Volume 122, Issue 22, pp. 5835 - 5844
The nature of intramolecular charge transfer (ICT) and the mechanism of intramolecular singlet fission (SF) in peridinin remain open research questions.... 
MULTIREFERENCE PERTURBATION-THEORY | SINGLE-MOLECULE SPECTROSCOPY | QUANTUM-CHEMISTRY | LIGHT-HARVESTING COMPLEX | CHLOROPHYLL-A-PROTEIN | CONFIGURATION-INTERACTION | AMPHIDINIUM-CARTERAE | CHEMISTRY, PHYSICAL | CAROTENOID PERIDININ | EXCITATION-ENERGY TRANSFER | DENSITY-MATRIX RENORMALIZATION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2015, Volume 142, Issue 6, p. 064302
The chromium dimer (Cr-2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal... 
DENSITY | PERTURBATION-THEORY | ENERGY | APPROXIMATION | SPECTROSCOPY | MULTIREFERENCE CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CR-2 | EXCHANGE | ELECTRONIC-STRUCTURE | Potential energy | Electronic structure | Molecular structure | Mathematical analysis | Chromium | Dimers | Monte Carlo simulation
Journal Article
Chemical Physics, ISSN 0301-0104, 09/2018, Volume 513, pp. 230 - 240
The effect of substituents on the electronic states ordering in trimethylenemethane and -xylylene diradicals, has been studied at the quantitative level... 
MULTIREFERENCE PERTURBATION-THEORY | SPIN-FLIP APPROACH | CONFIGURATION-INTERACTION | COUPLED-CLUSTER METHOD | SINGLET-TRIPLET GAPS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ACTIVE-SPACE | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE | PHOTOELECTRON-SPECTROSCOPY | EXCITED-STATES
Journal Article