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Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework

✍ Scribed by Giovanni Granucci; Maurizio Persico

Publisher: John Wiley and Sons
Year: 2011
Tongue: English
Weight: 182 KB
Volume: 32
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21850

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✦ Synopsis

Abstract

We present a method for the analytical evaluation of the molecular energy gradient for a semiempirical configuration interaction (CI) wavefunction, taking into account the spin‐orbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI subspace considered are mixed by the spin‐orbit interaction, and we develop an original procedure for the more complex case where only a limited number of CI eigenvectors of the spin‐free Hamiltonian are mixed. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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Implementation of a general multireferen

Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach

✍ Axel Koslowski; Michael E. Beck; Walter Thiel 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 156 KB

## Abstract The graphical unitary group approach has been applied in an efficient implementation of a general multireference configuration interaction (MRCI) method for use with small active molecular orbital spaces in a semiempirical framework. Gradients can be computed analytically for molecular