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

作者: Holger Meissner , Josef Paldus

DOI: 10.1135/CCCC20011164

关键词:

摘要: 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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