An implementation of a Kohn—Sham density
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Christoph van Wüllen
📂
Article
📅
1994
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Elsevier Science
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English
⚖ 605 KB
An implementation of the Kohn-Sham procedure with orbitals expanded in a Gaussian-type basis is presented. It has been built into the direct-SCF program of a TURBOMOLE package, from which it inherits the ability to exploit all finite point groups. While the one-electron and Coulomb part of the probl