Spin polarization in restricted electronic structure theory: Multiconfiguration self‐consistent‐field calculations of hyperfine coupling constants

1992 ◽  
Vol 97 (5) ◽  
pp. 3412-3419 ◽  
Author(s):  
Berta Fernandez ◽  
Poul Jo/rgensen ◽  
Jo/rgen Byberg ◽  
Jeppe Olsen ◽  
Trygve Helgaker ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spin Polarization ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Hyperfine Coupling Constants ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

2007 ◽  
Vol 126 (15) ◽  
pp. 154108 ◽  
Author(s):  
Sonia Coriani ◽  
Stinne Høst ◽  
Branislav Jansík ◽  
Lea Thøgersen ◽  
Jeppe Olsen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Linear Scaling ◽  
Molecular Response ◽  
Response Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Electronic Structure of Pseudotetrahedral Copper(II) Schiff Base Complexes

1977 ◽  
Vol 32 (5) ◽  
pp. 551-561 ◽  
Author(s):  
John R. Wasson ◽  
H. Wayne Richardson ◽  
William E. Hatfield
Keyword(s):  
Electronic Structure ◽  
Schiff Base ◽  
Schiff Bases ◽  
Opposite Direction ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Schiff Base Complexes ◽  
Hyperfine Coupling Constants ◽  
Structure Correlations

Copper(II) complexes with the Schiff bases formed by condensing t-butyl-, isopropyl-, cyclohexyl- and diphenylmethylamines with salicylaldehyde and 3-methoxy- and 5-nitrosalicyl-aldehyde have been prepared and characterized. The isotropic nuclear hyperfine coupling constants increase in the order t-butyl < isopropyl < cyclohexyl < diphenylmethyl for the N-substituents in the three series of complexes while isotropic g-values increased in the opposite direction. Spectra structure correlations were examined and discussed.

scholarly journals A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains

2017 ◽  
Vol 46 (19) ◽  
pp. 6202-6211 ◽  
Author(s):  
M. Spivak ◽  
V. Arcisauskaite ◽  
X. López ◽  
J. E. McGrady ◽  
C. de Graaf
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Metal Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Capping Ligands

Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands.

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