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Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0884, 2017, Volume 8, Issue 1, p. n/a
This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the... 
ORBITAL COUPLED-CLUSTER | SPECTROSCOPY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | RELATIVISTIC BASIS-SETS | AUTOMATIC-GENERATION | ENERGIES | HARTREE-FOCK | EFFICIENT | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | Electronic structure | Quantum chemistry | Upgrading | Theories | High temperature superconductors | Density functional theory | Computer programs | Electrons
Journal Article
Angewandte Chemie (International ed.), ISSN 1433-7851, 09/2017, Volume 56, Issue 37, pp. 11003 - 11010
Journal Article
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0884, 2011, Volume 2, Issue 1, pp. 73 - 78
ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory,... 
CALIBRATION | TRANSITION-METAL-COMPLEXES | SPECTROSCOPY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | SHIFTS | DENSITY-FUNCTIONAL THEORY | SPECTRA | EFFICIENT | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2011, Volume 135, Issue 14, pp. 144105 - 144105-11
The "chain of spheres" (COS) algorithm, as part of the RIJCOSX SCF procedure, approximates the exchange term by performing analytic integration with respect to... 
AUXILIARY BASIS-SETS | PERTURBATION-THEORY | ATOMS LI | APPROXIMATION | HARTREE-FOCK EQUATIONS | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GENERATION | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | MOLECULES | Models, Molecular | Quantum Theory | Algorithms | Butanes - chemistry | Electrons
Journal Article
Science (American Association for the Advancement of Science), ISSN 1095-9203, 2014, Volume 345, Issue 6198, pp. 804 - 808
The photosynthetic protein complex photosystem II oxidizes water to molecular oxygen at an embedded tetramanganese-calcium cluster. Resolving the geometric and... 
REPORTS | Oxygen | Chemical engineering | Electron affinity | Chemical bonds | Research | Chemical properties | Chemical engineering research | Photosynthesis | Proteins | Plant biology | Molecular biology | Electronic structure | Calcium | Transforms | Clusters | Electron paramagnetic resonance | Bonding | Manganese
Journal Article