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A new procedure to optimize core orbitals in the spin-coupled wave function

✍ Scribed by M. Sironi

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 197 KB
Volume: 74
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)74:2<145::aid-qua11>3.0.co;2-c

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✦ Synopsis

The spin-coupled theory developed by Joseph Gerratt is the modern version of the valence-bond theory. It has been applied to study a large variety of systems, characterized by very different chemical situations. The important results obtained so far encourage its application to large systems. For this purpose, the spincoupled method has been used to correlate some valence electrons in a field generated by the frozen-core electrons. To overcome this approximation, algorithms to relax the core orbitals have been proposed. In this work, a new procedure to optimize core orbitals in the spin-coupled wave function is presented, based on a two-step minimization scheme where the core orbitals are optimized with a first-order procedure. The correct convergence of the algorithm has been checked by comparison with second-order algorithms. The success of this new minimization procedure points to its application to systems possessing a large number of core electrons.

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