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Journal of Chemical Physics, ISSN 0021-9606, 09/2008, Volume 129, Issue 11, pp. 114105 - 114105-8
The random phase approximation (RPA) to the density functional correlation energy systematically improves upon many limitations of present semilocal... 
DENSITY | ELECTRON-GAS | MOLECULAR CALCULATIONS | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | LIMIT | EXCHANGE | GAUSSIAN-BASIS SETS | SIGN FUNCTION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 13, pp. 134105 - 134105-11
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 11/2001, Volume 64, Issue 19, pp. 1951201 - 1951208
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 17, p. 171103
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2004, Volume 121, Issue 24, pp. 12772 - 12773
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2014, Volume 4, Issue 2, pp. 91 - 100
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2001, Volume 114, Issue 14, pp. 5982 - 5992
The formulation of time-dependent Kohn-Sham (TDKS) response theory based on the noninteracting one-particle density matrix is reanalyzed in detail. A... 
NONLINEAR OPTICAL-PROPERTIES | ADIABATIC APPROXIMATION | LINEAR-RESPONSE | EXCITATION-ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | EQUATIONS | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | SYSTEMS | SPECTRA | HARTREE-FOCK
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2002, Volume 117, Issue 16, pp. 7433 - 7447
This work presents theory, implementation, and validation of excited state properties obtained from time-dependent density functional theory (TDDFT). Based on... 
GEOMETRIC DERIVATIVES | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXACT EXCHANGE | MANY-ELECTRON SYSTEMS | ABSORPTION-SPECTRA | RESPONSE THEORY | HARTREE-FOCK | GAUSSIAN-BASIS SETS
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 10/2019, Volume 15, Issue 10, pp. 5508 - 5522
Local hybrid functionals are a relatively recent class of exchange-correlation functionals that use a real-space dependent admixture of exact exchange. Here,... 
DENSITY | CONFIGURATION-INTERACTION | APPROXIMATION | VIBRONIC STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATIONS | BASIS-SETS | HARTREE-FOCK | COUPLED-CLUSTER | LARGE MOLECULES | EFFICIENT | Exchanging | Kernels | Time dependence | Admixtures | Density functional theory | Functionally gradient materials | Excitation | Atomic energy levels
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2011, Volume 2, Issue 9, pp. 983 - 989
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2012, Volume 136, Issue 8, pp. 084105 - 084105-6
The basis set convergence of energy differences obtained from the random phase approximation (RPA) to the correlation energy is investigated for a wide range... 
AUXILIARY BASIS-SETS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | intramolecular forces | convergence of numerical methods | RPA calculations | NONCOVALENT INTERACTIONS | binding energy | isomerisation | MP2 | DENSITY FUNCTIONALS | extrapolation | electron correlations | DATABASE | organic compounds | COMPUTATION | RI-MP2
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 35, pp. 18999 - 19010
We report an efficient analytical implementation of first-order nonadiabatic derivative couplings between arbitrary Born–Oppenheimer states in the hybrid... 
Decay rate | Deactivation | Basis functions | Computer simulation | Self consistent fields | Thymine | Switches | Molecular dynamics | Ground state | Couplings | Time dependence | Functionals | Energy gradient | Mathematical analysis | Hybrid systems | Density functional theory | Workstations
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2018, Volume 14, Issue 11, pp. 5701 - 5714
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2018, Volume 14, Issue 2, p. 807
We report on the efficient TURBOMOLE implementation of quadratic response properties within the time-dependent density functional theory (TDDFT) context that... 
Amplitudes | Basis functions | Computer simulation | Photon absorption | Diimide | Molecular chains | Time dependence | Properties (attributes) | Adiabatic flow | Computation | Chain dynamics | Density functional theory | Dimers | Excitation spectra | Absorption spectra | Absorption cross sections | Symmetry
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2012, Volume 2, Issue 1, pp. 150 - 166
Journal Article