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
β¦ LIBER β¦
The equilibrium geometry of A@C60: A test case for conventional density functional theory
β Scribed by Ma, Yong; Ai, Yuejie; Song, Xiuneng; Wang, Chuankui; Luo, Yi
- Book ID
- 121503412
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 545 KB
- Volume
- 591
- Category
- Article
- ISSN
- 0009-2614
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