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‘Exact’ Hartree-Fock calculations for atomic-hydrogen crystal

✍ Scribed by Frank E. Harris; Hendrick J. Monkhorst


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
359 KB
Volume
9
Category
Article
ISSN
0038-1098

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High-precision calculation of Hartree-Fo
✍ M. J. Gillan; D. Alfè; S. de Gironcoli; F. R. Manby 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 114 KB

## Abstract When using quantum chemistry techniques to calculate the energetics of bulk crystals, there is a need to calculate the Hartree‐Fock (HF) energy of the crystal at the basis‐set limit. We describe a strategy for achieving this, which exploits the fact that the HF energy of crystals can no