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Journal Article
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2017, Volume 146, Issue 4, p. 044107
In this article we report a stochastic evaluation of the recently proposed multireference linearized coupled cluster theory [S. Sharma and A. Alavi, J. Chem.... 
CONSISTENT-FIELD METHOD | MONTE-CARLO | SPECTROSCOPY | SIZE-CONSISTENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | UNITARY-INVARIANT | ALGORITHMS | FORMULATION | VALENCE | EXCITED-STATES | Perturbation theory | Wave propagation | Computer simulation | Computation | Dimers | Field theory | Wave functions | Sampling | Physics - Chemical Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2017, Volume 146, Issue 18, p. 184107
Journal Article
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... 
reaction energies | activation barriers | valence bond self‐consistent field | benchmark | valence bond self-consistent field
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2018, Volume 148, Issue 9, p. 94101
This work presents a general formulation of Koopmans’ theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with... 
DETERMINANT WAVE-FUNCTIONS | PERTURBATION-THEORY | SELF-CONSISTENT-FIELD | OPEN-SHELLS | DIRECT CONFIGURATION-INTERACTION | COUPLING OPERATOR METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | MULTIPLE ACTIVE SPACES | ICOSAHEDRAL SYMMETRY | VARIABLE OCCUPATIONS
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 11/2011, Volume 111, Issue 13, pp. 3267 - 3272
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2012, Volume 2, Issue 2, pp. 351 - 374
This review covers the multiconfiguration time‐dependent Hartree (MCTDH) method, which is a powerful and general algorithm for solving the time‐dependent... 
TRANS-CIS ISOMERIZATION | SELF-CONSISTENT-FIELD | POLYATOMIC-MOLECULES | RADICAL-CATION | POTENTIAL-ENERGY SURFACES | AB-INITIO | MATHEMATICAL & COMPUTATIONAL BIOLOGY | PROPAGATING WAVEPACKETS | VIBRATIONAL WAVE-FUNCTIONS | CHEMISTRY, MULTIDISCIPLINARY | ELECTRON-TRANSFER REACTIONS | PRODUCT REPRESENTATION | Chemical Sciences | Physics
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 05/2017, Volume 8, Issue 10, pp. 2107 - 2112
Time-dependent Kohn Sham density functional theory has been used successfully to compute vertical excitation energies, especially for large molecular systems.... 
PERTURBATION-THEORY | SELF-CONSISTENT-FIELD | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BUTADIENE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ELECTRONIC EXCITATION-ENERGIES | EXCITED-STATES | ACCURACY | SURFACES | Science & Technology - Other Topics | Chemistry | Materials Science | Physics
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 1/2020, Volume 22, Issue 3, pp. 1475 - 1484
Analytic non-adiabatic coupling matrix elements (NACME) are derived and implemented for the spin-flip occupation restricted multiple active space configuration... 
WAVE-FUNCTIONS | SELF-CONSISTENT-FIELD | CONFIGURATION-INTERACTION | PHOTOISOMERIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | CONICAL INTERSECTION | MATRIX-ELEMENTS | DENSITY-FUNCTIONAL THEORY | DERIVATIVES | BOND-BREAKING | Couplings | Organic chemistry | Adiabatic flow | Qualitative analysis | Configuration interaction | Intersections
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2013, Volume 138, Issue 5, p. 054105
Journal Article