Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets

2020 ◽  
Author(s):  
Philip Jakobsen ◽  
Frank Jensen
Keyword(s):  
Slater Determinant ◽  
Finite Basis ◽  
Basis Sets ◽  
Electron Densities

Optimized effective potentials from electron densities in finite basis sets

2007 ◽  
Vol 127 (17) ◽  
pp. 174101 ◽  
Author(s):  
Felipe A. Bulat ◽  
Tim Heaton-Burgess ◽  
Aron J. Cohen ◽  
Weitao Yang
Keyword(s):  
Finite Basis ◽  
Basis Sets ◽  
Electron Densities ◽  
Effective Potentials

Finite basis sets for the Dirac equation constructed fromBsplines

1988 ◽  
Vol 37 (2) ◽  
pp. 307-315 ◽  
Author(s):  
W. R. Johnson ◽  
S. A. Blundell ◽  
J. Sapirstein
Keyword(s):  
Dirac Equation ◽  
Finite Basis ◽  
Basis Sets

scholarly journals Gauge origin independence in finite basis sets and perturbation theory

2017 ◽  
Vol 683 ◽  
pp. 536-542 ◽  
Author(s):  
Lasse Kragh Sørensen ◽  
Roland Lindh ◽  
Marcus Lundberg
Keyword(s):  
Perturbation Theory ◽  
Finite Basis ◽  
Basis Sets

scholarly journals Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density

2014 ◽  
Vol 70 (6) ◽  
pp. 532-551 ◽  
Author(s):  
Leonardo H. R. Dos Santos ◽  
Alessandro Genoni ◽  
Piero Macchi
Keyword(s):  
Dipole Moments ◽  
Topological Analysis ◽  
Molecular Orbitals ◽  
Basis Sets ◽  
Electron Densities ◽  
X Ray ◽  
Localized Molecular Orbitals ◽  
New Strategy ◽  
Electron Distributions ◽  
Detailed Assessment

The recently developed X-ray constrained extremely localized molecular orbital (XC-ELMO) technique is a potentially useful tool for the determination and analysis of experimental electron densities. Molecular orbitals strictly localized on atoms, bonds or functional groups allow one to combine the quantum-mechanical rigour of the wavefunction-based approaches with the easy chemical interpretability typical of the traditional multipole models. In this paper, using very high quality X-ray diffraction data for the glycylglycine crystal, a detailed assessment of the capabilities and limitations of this new method is given. In particular, the effects of constraining the ELMO wavefunctions to experimental X-ray structure-factor amplitudes and the ability of the method to reproduce benchmark electron distributions have been accurately investigated. Topological analysis of the XC-ELMO electron densities and of the zero-flux surface-integrated charges and dipole moments shows that the new strategy is already reliable, provided that sufficiently flexible basis sets are used. These analyses also raise new questions and call for further improvements of the method.

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