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Relevant space within the spin-adapted reduced Hamiltonian theory. I. Study of the BH molecule

✍ Scribed by C. Valdemoro; M. P. De Lara-Castells; R. Bochicchio; E. Pérez-Romero

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 175 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:2<97::aid-qua1>3.0.co;2-v

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✦ Synopsis

The algorithm for evaluating the elements of the spin-adapted reduced

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. Hamiltonian 2-SRH involves the whole basis set of molecular orbitals. However, under a specific condition, its eigenvectors are very sparse. These two properties lead us here to propose a projection of the 2-SRH matrix, which is equivalent to an effective truncation which facilitates considerably the applicability of the SRH method. The criteria for performing this truncation, amounting to the determination of a relevant space are discussed. The results obtained for the BH molecule are analyzed here.

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✍ C. Valdemoro; M. P. De Lara-Castells; R. Bochicchio; E. Pérez-Romero 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 2 views

The properties of the spin-adapted reduced Hamiltonian SRH matrices and of their eigenvectors permit in many cases a projection of the two-electron matrices, which amounts to an effective truncation of the basis at the stage of the calculations which are time and as memory consuming. Besides this ef