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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.A time-dependent formulation of multi-reference perturbation theory.Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal Compounds.Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges.Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics.Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes.Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+).Conical intersections and low-lying electronic states of tetrafluoroethylene.Can density cumulant functional theory describe static correlation effects?Orbital-optimized density cumulant functional theory.Characterization of the t-Butyl Radical and Its Elusive AnionA transformed framework for dynamic correlation in multireference problemsErratum: "A transformed framework for dynamic correlation in multireference problems" [J. Chem. Phys. 142, 124107 (2015)]Linear-Response Density Cumulant Theory for Excited Electronic StatesMulti-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementationSecond-Order Multireference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated SystemsSimulating X-ray Absorption Spectra with Linear-Response Density Cumulant TheoryFour-Coordinate Copper Halonitrosyl {CuNO}10 ComplexesThird-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementationPsi4 1.4: Open-source software for high-throughput quantum chemistry
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description
investigador
@es
researcher
@en
wetenschapper
@nl
name
Alexander Yu Sokolov
@en
Alexander Yu Sokolov
@nl
type
label
Alexander Yu Sokolov
@en
Alexander Yu Sokolov
@nl
prefLabel
Alexander Yu Sokolov
@en
Alexander Yu Sokolov
@nl
P31
P496
0000-0003-2637-4134