Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules
β Scribed by Andreas Dreuw; Martin Head-Gordon
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to
For some years, the research and the new composition development to low vulnerability make the many object works. In the perspective to realize new explosive formulation candidates to EIDS and more effective, the oxynitrotriazole (ONTA or NTO) is an interesting substance. Among melt cast formulatio