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Molecular Physics, ISSN 0026-8976, 03/2013, Volume 111, Issue 5, pp. 607 - 630
Journal Article
Annual Review of Physical Chemistry, ISSN 0066-426X, 05/2011, Volume 62, Issue 1, pp. 465 - 481
The density matrix renormalization group is a method that is useful for describing molecules that have strongly correlated electrons. Here we provide a... 
tensor networks | active space | strong correlation | matrix product states | multireference | STATES | ALGORITHM | CHEMISTRY, PHYSICAL | CURVE | SPIN SYSTEMS | CONVERGENCE | DMRG | WATER | Molecular dynamics | Numerical analysis | Research | Quantum chemistry
Journal Article
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
Chemical Physics, ISSN 0301-0104, 01/2020, Volume 529, p. 110555
[Display omitted] •IVO-SSMRPT is used to treat the geometrical and structural isomerization pathway.•The method is effective to treat the states with varying... 
Multireference perturbation theory | Improved virtual orbitals | Barrier height | Isomerisation energy | State specific method | MULTIREFERENCE PERTURBATION-THEORY | TRIPLET-STATES | BREAKING | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SHIFTS | COUPLED-CLUSTER | SINGLET | PHOSPHINOPHOSPHINIDENE | CHEMISTRY | GENERATION | ELECTRONIC-STRUCTURE
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2012, Volume 2, Issue 2, pp. 242 - 253
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2006, Volume 124, Issue 3, p. 034108
A new hybrid density functional for general chemistry applications is proposed. It is based on a mixing of standard generalized gradient approximations (GGAs)... 
APPROXIMATION | MULTIREFERENCE CONFIGURATION-INTERACTION | MOLECULAR-STRUCTURE | AB-INITIO | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | ATOMS | COMPONENT SCALED MP2 | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 09/2017, Volume 13, Issue 9, pp. 4297 - 4306
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 11/2011, Volume 111, Issue 13, pp. 3273 - 3279
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2011, Volume 135, Issue 9, pp. 094104 - 094104-9
We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method... 
LEVEL SHIFT | WAVE-FUNCTIONS | QUANTUM-CHEMISTRY | MULTIREFERENCE CONFIGURATION-INTERACTION | CANONICAL TRANSFORMATION THEORY | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SIZE-EXTENSIVE MODIFICATION | CR-2 | BOND-ENERGIES | ELECTRONIC-STRUCTURE
Journal Article