Conical Intersections in Solution:  A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions

2003 ◽  
Vol 107 (19) ◽  
pp. 3822-3830 ◽  
Author(s):  
A. Toniolo ◽  
G. Granucci ◽  
Todd J. Martínez
Keyword(s):  
Configuration Interaction ◽  
Wave Functions ◽  
Conical Intersections

scholarly journals Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions

2019 ◽  
Vol 150 (16) ◽  
pp. 164106 ◽  
Author(s):  
Diego R. Alcoba ◽  
Alicia Torre ◽  
Luis Lain ◽  
Gustavo E. Massaccesi ◽  
Ofelia B. Oña ◽  
...  
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Wave Functions ◽  
Reduced Density Matrix ◽  
Reduced Density

Substituent effects on the electronic spectra of aromatic hydrocarbons I. A comparison of the localized-orbital and iso-conjugate-hydrocarbon models for interpreting the spectra of amino- and nitrobenzenes

1964 ◽  
Vol 278 (1372) ◽  
pp. 57-63 ◽  
Keyword(s):  
Aromatic Hydrocarbons ◽  
Configuration Interaction ◽  
Electronic Spectra ◽  
Substituent Effects ◽  
Phenyl Group ◽  
Zero Order ◽  
Wave Functions ◽  
Localized Orbital

Two models are used to analyze the spectra of aniline and nitrobenzene. These are the localized-orbital model, in which there is no delocalization of the electrons between the phenyl group and the substituent, and the iso-conjugate-hydrocarbon model, in which there is complete delocalization. Neither model is very satisfactory with zero-order wave functions and energies. Both give a satisfactory interpretation of the spectra if configuration interaction is taken into account but the localized-orbital model is rather better for calculating energies. The localized-orbital model is also more readily applied to polysubstituted benzenes.

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