We have developed a parameterization enabling ab initio electronic structure calculation via the PS-GVB program on transition-metalcontaining systems using two standard effective core potential basis sets. Results are compared with Gaussian-92 for a wide range of complexes, and superior performance
Role of Electronic Structure in the Susceptibility of Metastable Transition-Metal Oxide Structures to Transformation
โ Scribed by John Reed; Gerbrand Ceder
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 7 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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