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Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2014, Volume 4, Issue 2, pp. 145 - 157
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2012, Volume 2, Issue 1, pp. 1 - 42
Natural bond orbital (NBO) methods encompass a suite of algorithms that enable fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density... 
STERIC ANALYSIS | ENERGY DECOMPOSITION ANALYSIS | RESONANCE THEORY | ELECTRONIC-STRUCTURES | BARRIER HYDROGEN-BONDS | CHEMICAL-BOND | POLYATOMIC-MOLECULES | POPULATION ANALYSIS | LOCALIZED MOLECULAR-ORBITALS | ROTATION BARRIERS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 09/2014, Volume 47, Issue 9, pp. 2786 - 2794
Conspectus Three novel fragmentation methods that are available in the electronic structure program GAMESS (general atomic and molecular electronic structure... 
WATER CLUSTERS | ENERGY | MOLECULAR-ORBITAL METHOD | AB-INITIO | INTERMOLECULAR PAULI REPULSION | DYNAMICS | APPROXIMATE FORMULA | POTENTIALS | DENSITY-FUNCTIONAL THEORY | CHARGE-TRANSFER | CHEMISTRY, MULTIDISCIPLINARY | Usage | Electron configuration | Electron-electron interactions | Analysis | Quantum theory | Vibrational spectra
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2010, Volume 6, Issue 8, pp. 2348 - 2364
The calculation of Hartree−Fock exchange (HFX) is computationally demanding for large systems described with high-quality basis sets. In this work, we show... 
Quantum Electronic Structure | FUNCTIONAL THEORY | MOLECULAR-ORBITAL METHODS | CONSISTENT BASIS-SETS | ZETA VALENCE QUALITY | ALGORITHM | PURIFICATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | CHEMISTRY, PHYSICAL | SPLIT-VALENCE | SIMULATIONS | GENERALIZED GRADIENT APPROXIMATION | Chemistry | Physics
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2012, Volume 136, Issue 10, pp. 104101 - 104101-12
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2007, Volume 111, Issue 24, pp. 5314 - 5326
Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state... 
SPIN | APPROXIMATIONS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | MOLECULAR-ORBITAL THEORY | GRADIENT | ELECTRONICALLY EXCITED-STATES | MP2 ENERGY | Substitution reactions | Spin coupling | Research | Analysis | Excited state chemistry
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 09/2013, Volume 113, Issue 18, pp. 2091 - 2109
Journal Article
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5301 - 5337
Journal Article