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Comment on “Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”

✍ Scribed by Civalleri, Bartolomeo; Orlando, Roberto; Zicovich-Wilson, Claudio M.; Roetti, Carla; Saunders, Victor R.; Pisani, Cesare; Dovesi, Roberto


Book ID
119970178
Publisher
The American Physical Society
Year
2010
Tongue
English
Weight
50 KB
Volume
81
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