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Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

✍ Scribed by Paier, Joachim; Diaconu, Cristian V.; Scuseria, Gustavo E.; Guidon, Manuel; VandeVondele, Joost; Hutter, Jürg


Book ID
119970177
Publisher
The American Physical Society
Year
2009
Tongue
English
Weight
126 KB
Volume
80
Category
Article
ISSN
1098-0121

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On the use of Gaussian basis sets to sol
✍ P.J.C. Aerts; W.C. Nieuwpoort 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 402 KB

The solutions of the matrix representation of the Dirac equation obtained by expansion in Gaussian basis sets are examined. The basis sets consist of non-relativistically energy-optimized Cartesian Gaussians, properly balanced by a basis set constraint, or a generalized modified [a • p] representati