Fully optimized contracted Gaussian basis sets for atoms Li to Kr
Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect ...
Publications
3 shownFully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to de...
COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
The most recent algorithmic enhancements of the COSMO solvation model are presented and the implementation in the TURBOMOLE program package is described. Three demonstrative app...
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Researcher Info
- h-index
- 3
- Publications
- 3
- Citations
- 19,002
- Institution
- Karlsruhe Institute of Technology
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Impact Metrics
h-index
3
h-index: Number of publications with at least h citations each.