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Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2018, Volume 14, Issue 9, pp. 4651 - 4661
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2014, Volume 4, Issue 2, pp. 145 - 157
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2008, Volume 112, Issue 50, pp. 13164 - 13171
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, 05/2017, Volume 13, Issue 5, pp. 2021 - 2034
Fragmentation methods have been widely studied for computing quantum mechanical (QM) energy of medium-sized water clusters, but less attention has been paid to... 
MOLECULAR-ORBITAL METHOD | ACCURATE CALCULATIONS | CHEMICAL-SHIFTS | MANY-BODY EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CONJUGATE CAPS METHOD | CHEMISTRY, PHYSICAL | FORCE-FIELD | LARGE SYSTEMS | TAILORING APPROACH | PROTEINS | ADMA APPROACH
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 10/2019, Volume 123, Issue 40, pp. 8734 - 8743
The implementation and evaluation of a multilayer extension of the divide-expand-consolidate (DEC) scheme within the LSDalton program is presented. The DEC... 
DENSITY | PERTURBATION-THEORY | LOCALIZATION | APPROXIMATION | MOLECULAR-ORBITAL METHOD | LOCAL CORRELATION TREATMENT | AB-INITIO | INVARIANT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EFFICIENT | PARALLEL
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2012, Volume 136, Issue 10, pp. 104101 - 104101-12
The performance of 24 density functionals, including 14 meta-generalized gradient approximation (mGGA) functionals, is assessed for the calculation of vertical... 
ENERGY ELECTRON-IMPACT | EXCITATION-ENERGIES | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABSORPTION-SPECTRA | MAIN-GROUP THERMOCHEMISTRY | HARTREE-FOCK | GENERALIZED GRADIENT APPROXIMATION | RESONANT MULTIPHOTON IONIZATION | KOHN-SHAM ORBITALS | EXCITED-STATES
Journal Article