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Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, 05/2017, Volume 50, Issue 12, p. 123001
Journal Article
IEEE Transactions on Industrial Electronics, ISSN 0278-0046, 06/2019, Volume 66, Issue 6, pp. 4684 - 4695
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2003, Volume 119, Issue 18, pp. 9364 - 9376
In order to reduce the number of ineffective configurations in a priori generated configuration spaces, a direct configuration interaction method has been... 
SCF METHOD | ENERGY EXTRAPOLATION | MATRIX | WAVE-FUNCTIONS | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MOLECULAR ELECTRONIC WAVEFUNCTIONS | CI CALCULATIONS | UNITARY GROUP-APPROACH | EFFICIENT | MCSCF THEORY
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 12/2019, Volume 15, Issue 12, pp. 6724 - 6737
We present an approximate scheme for analytical gradients and nonadiabatic couplings for calculating state-average density matrix renormalization group... 
GROUP ALGORITHM | SCF METHOD | WAVE-FUNCTIONS | MCSCF METHOD | ENERGY DERIVATIVES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | NEWTON-RAPHSON | CHEMISTRY, PHYSICAL | BASIS-SETS | SIMULTANEOUS-OPTIMIZATION | FORCE-CONSTANTS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2015, Volume 142, Issue 22, p. 224103
Despite its importance, state-of-the-art algorithms for performing complete active space selfconsistent field (CASSCF) computations have lagged far behind... 
SCF METHOD | INTEGRALS | QUANTUM-CHEMISTRY | APPROXIMATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | MOLECULAR ELECTRONIC WAVEFUNCTIONS | PHOTODYNAMICS | SIMULTANEOUS-OPTIMIZATION | CONICAL INTERSECTIONS | EXCITED-STATES | State of the art | Algorithms | Sparsity | Graphics processing units
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2014, Volume 140, Issue 20, p. 204101
We derive and implement the analytic energy gradient for the symmetry Projected Hartree-Fock (PHF) method avoiding the solution of coupled-perturbed HF-like... 
SINGLET-TRIPLET SPLITTINGS | CHEMICAL-REACTIONS | P-BENZYNE | SPIN-FLIP APPROACH | UNO-CAS | DIRADICALS | SCF | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PHOTOELECTRON-SPECTROSCOPY | FORCE CONSTANTS | MOLECULES | Energy gradient
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 7/2015, Volume 134, Issue 7, pp. 1 - 10
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2019, Volume 730, pp. 179 - 185
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 140, Issue 6, p. 064110
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2018, Volume 148, Issue 9
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2008, Volume 129, Issue 13, pp. 134107 - 134107-14
We present a novel approach to the calculation of the Coulomb and exchange contributions to the total electronic energy in self consistent field and density... 
INTEGRALS | LINEAR-RESPONSE THEORY | COUPLED-CLUSTER SINGLES | APPROXIMATIONS | POLARIZABILITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-ROTATION | CORRELATED CALCULATIONS | ORBITALS | DERIVATIVES | BASIS-SET CONVERGENCE
Journal Article
by Zhang, HY and Zhou, C and Mo, YR and Wu, W
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 04/2019, Volume 40, Issue 10, pp. 1123 - 1129
The performance of the valence bond self-consistent field (VBSCF) method was investigated in this paper by predicting the activation barriers and reaction... 
activation barriers | CONFIGURATION-INTERACTION | HYDROCARBONS | AB-INITIO | VB-SCF | CHEMISTRY, MULTIDISCIPLINARY | benchmark | valence bond self-consistent field | MOLECULES | COUPLED WAVE-FUNCTION | reaction energies | RESONANCE | ORBITALS | VALENCE | PROGRAM
Journal Article
Coordination Chemistry Reviews, ISSN 0010-8545, 2005, Volume 249, Issue 5, pp. 693 - 704
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2011, Volume 504, Issue 1-3, pp. 95 - 99
► A droplet model consisting of 64 water molecules was simulated by the fragment molecular orbital-based molecular dynamics (FMO-MD) method with the 6-31G... 
ENERGY | COMPUTER | CLUSTERS | RADIAL-DISTRIBUTION FUNCTIONS | SCF | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | LARGE SYSTEMS | SIMULATION | DERIVATIVES | WATER | Chemical properties | Universities and colleges | Methods | Manufacturing industry
Journal Article