ChemInform Abstract: Electron and Spin Density Analysis of Spin-Projected Unrestricted Hartree-Fock Density Matrices of Radicals.

ChemInform ◽  
2010 ◽  
Vol 24 (31) ◽  
pp. no-no
Author(s):  
R. GLASER ◽  
G. S.-C. CHOY
Keyword(s):  
Spin Density ◽  
Density Matrices ◽  
Hartree Fock ◽  
Density Analysis

Electron and spin density analysis of spin-projected unrestricted Hartree-Fock density matrixes of radicals

1993 ◽  
Vol 97 (13) ◽  
pp. 3188-3198 ◽  
Author(s):  
Rainer Glaser ◽  
Godwin Sik Cheung Choy
Keyword(s):  
Spin Density ◽  
Hartree Fock ◽  
Density Analysis

Is it Reasonable to Obtain Information on the Polarizability and Hyperpolarizability Only from the Electron Density?

2018 ◽  
Vol 71 (4) ◽  
pp. 295 ◽  
Author(s):  
Dylan Jayatilaka ◽  
Kunal K. Jha ◽  
Parthapratim Munshi
Keyword(s):  
Density Matrix ◽  
Electron Density ◽  
Ground State ◽  
Density Functional ◽  
Particle Density ◽  
Density Matrices ◽  
Hartree Fock ◽  
Electron Density Matrix ◽  
Ground State Electron ◽  
Side Result

Formulae for the static electronic polarizability and hyperpolarizability are derived in terms of moments of the ground-state electron density matrix by applying the Unsöld approximation and a generalization of the Fermi-Amaldi approximation. The latter formula for the hyperpolarizability appears to be new. The formulae manifestly transform correctly under rotations, and they are observed to be essentially cumulant expressions. Consequently, they are additive over different regions. The properties of the formula are discussed in relation to others that have been proposed in order to clarify inconsistencies. The formulae are then tested against coupled-perturbed Hartree-Fock results for a set of 40 donor-π-acceptor systems. For the polarizability, the correlation is reasonable; therefore, electron density matrix moments from theory or experiment may be used to predict polarizabilities. By constrast, the results for the hyperpolarizabilities are poor, not even within one or two orders of magnitude. The formula for the two- and three-particle density matrices obtained as a side result in this work may be interesting for density functional theories.

Relationships between Cumulant and Spin-Density Matrices: Application to the Decomposition of Spin

2010 ◽  
Vol 114 (6) ◽  
pp. 2344-2349 ◽  
Author(s):  
Alicia Torre ◽  
Diego R. Alcoba ◽  
Luis Lain ◽  
Roberto C. Bochicchio
Keyword(s):  
Spin Density ◽  
Density Matrices
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