Studies on the “cluster-surface analogy”: metallic slater basis sets for ab initio calculations of chemisorption
✍ Scribed by N. Wang; X. Xu; Q. Zhang
- Book ID
- 113257638
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 841 KB
- Volume
- 262
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
To clarify the efficiency of the molecular orbital (MO) method based on the density functional theory (DFT) for describing the stacking properties of DNA bases, we have investigated the stacking energy of the cytosine dimer by using the Gaussian programs and our developed MO program based on DFT and
The geometry of the ground states of the isomers and transition state for the systems HCN \* HNC and BCN + BNC have been investigated using a wide variety of basis sets, both at the self-consistentfield (SCF) level and including correlation at the second-, and third-order MBller-Plesset (MP2 and MP3