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

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Title:Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation
Creators:
Meissner, Holger
Paldus, Josef
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 66, 8, pp. 1164-1190
Uncontrolled Keywords:Bloch equation, Geometry optimization, Analytic derivatives, Property calculations, Multireference approach, Quantum chemistry

Abstract

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. <p>

Title:Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation
Creators:
Meissner, Holger
Paldus, Josef
Uncontrolled Keywords:Bloch equation, Geometry optimization, Analytic derivatives, Property calculations, Multireference approach, Quantum chemistry
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:66
Number:8
Page Range:pp. 1164-1190
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20011164UNSPECIFIED
ID Code:1849
Item Type:Article
Deposited On:06 Feb 2009 17:13
Last Modified:06 Feb 2009 16:13

Citation

Meissner, Holger; Paldus, Josef (2001) Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation. Collection of Czechoslovak Chemical Communications, 66 (8). pp. 1164-1190. ISSN 0010-0765

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