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Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2016, Volume 18, Issue 31, pp. 21145 - 21161
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 09/2020, Volume 16, Issue 9, pp. 5712 - 5722
Basis set extrapolation is a common technique in wavefunction theory used to squeeze better performance out of the highest affordable level of theory by combining it with lower quality calculations... 
Quantum Electronic Structure | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Finite element method | Extrapolation | Density functional theory | Wave functions | Mathematical analysis | Index Medicus
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 04/2009, Volume 130, Issue 13, pp. 134113 - 134113
The full multiple spawning (FMS) method has been developed to simulate quantum dynamics in the multistate electronic problem. In FMS, the nuclear wave function... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | REACTION KINETICS | MOLECULAR DYNAMICS METHOD | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | EXPANSION | TRAJECTORIES | CONVERGENCE | PHOTOCHEMISTRY | ALGORITHMS | COUPLING | ENERGY LEVELS | SURFACES | WAVE FUNCTIONS
Journal Article
The Journal of chemical physics, ISSN 0021-9606, 04/2020, Volume 152, Issue 13, pp. 134103 - 134103
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Plane waves | Approximation | Response functions | Lattice parameters | Electron gas | Index Medicus
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 11/2019, Volume 151, Issue 17, pp. 174107 - 174107
A series of basis sets optimized for the calculation of the hyperfine coupling constant is proposed... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Electronics | Density functional theory | Wave functions | Coupling | Mathematical analysis | Convergence | Index Medicus
Journal Article
The Journal of chemical physics, ISSN 0021-9606, 06/2017, Volume 146, Issue 21, pp. 211102 - 211102
... Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected by basis set superposition errors... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Perturbation theory | Extrapolation | Plane waves | Dimers | Eigenvectors | Response functions | Superposition (mathematics) | Communications
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 08/2019, Volume 151, Issue 6, p. 064118
.... In this paper, we turn to a phase-space localized basis set first introduced by Wilson [Generalized Wannier Functions... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Wavelet transforms | Organic chemistry | Orbitals | Electronic structure | Basis functions | Plane waves | Configuration interaction | Convergence | Quadratures
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 10/2020, Volume 16, Issue 10, pp. 6550 - 6559
.... However, accurate wavefunction-based methods exhibit steep scaling and often sluggish convergence with respect to the basis set at hand... 
Condensed Matter, Interfaces, and Materials | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Perturbation theory | Correlation | Algorithms | Mathematical analysis | Plane waves | Scaling | Wave functions | Sampling | Electrons | Index Medicus
Journal Article
The Journal of chemical physics, ISSN 0021-9606, 06/2020, Volume 152, Issue 21, pp. 214104 - 214104
Excellent convergence properties for the (aug-)cc-pVnZ-F12 basis set family, purpose-made for explicitly correlated calculations, are demonstrated with conventional wave function methods and Kohn... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Mathematical analysis | Density functional theory | Dipole moments | Wave functions | Excitation spectra | Excitation | Absorption spectra | Convergence | Covalent bonds | Index Medicus
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2008, Volume 128, Issue 19, pp. 194314 - 194314-20
We present a theoretical framework for calculating the recoil-angle dependence of the photofragment angular momentum polarization taking into account both... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | ANGULAR MOMENTUM | SEMICLASSICAL APPROXIMATION | PARITY | PREDISSOCIATION | ATOMIC AND MOLECULAR PHYSICS | CORIOLIS FORCE | INTERACTIONS | PHOTOLYSIS | QUANTUM MECHANICS | ANISOTROPY | POLARIZATION | WAVE FUNCTIONS
Journal Article