Perturbation Theory for Atomic and Molecular Properties

1992 ◽  
pp. 267-333
Author(s):  
Stephen Wilson
Keyword(s):  
Perturbation Theory ◽  
Molecular Properties

scholarly journals Auxiliary Density Perturbation Theory for Restricted Open-Shell Systems

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Gregorio Guzmán-Ramírez ◽  
Francisco José Tenorio ◽  
Jaime Gustavo Rodríguez-Zavala ◽  
Roberto Flores-Moreno
Keyword(s):  
Perturbation Theory ◽  
Linear Equation ◽  
Density Perturbation ◽  
Equation System ◽  
Open Shell ◽  
Chem Phys ◽  
Auxiliary Function ◽  
Molecular Properties ◽  
Linear Equation System ◽  
First Time

The recently developed approach to auxiliary density perturbation theory (<em>J. Chem. Phys.</em> <strong>2008</strong>, <em>128</em>, 134105) for the purpose of calculating molecular properties is here extended to include open-shell systems. Both unrestricted and restricted formalisms are considered. A linear equation system, twice as large as the auxiliary function set is obtained in both cases. For the first time, the formulation for auxiliary density perturbation theory for restricted open-shell formalism is derived.

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