Analytic energy derivatives in many‐body methods. I. First derivatives

1989 ◽  
Vol 90 (3) ◽  
pp. 1752-1766 ◽  
Author(s):  
E. A. Salter ◽  
Gary W. Trucks ◽  
Rodney J. Bartlett
Keyword(s):  
Many Body ◽  
Energy Derivatives ◽  
Analytic Energy Derivatives

Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation

2001 ◽  
Vol 66 (8) ◽  
pp. 1164-1190 ◽  
Author(s):  
Holger Meissner ◽  
Josef Paldus
Keyword(s):  
Bloch Equation ◽  
Second Order ◽  
Iterative Approach ◽  
Vector Method ◽  
Energy Derivatives ◽  
Analytic Energy Derivatives

A general formalism for the analytic energy derivatives in the context of the recently developed state-selective version of the direct iterative approach to the generalized Bloch equation is presented. An explicit formalism is developed for both the gradients and the Hessian by exploiting the so-called Z-vector method. A procedure for the development of the corresponding algorithm for higher than the second-order properties is also briefly outlined.

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