A comparative study of ab initio SCF-CI and DFT. Example of small boron clusters
✍ Scribed by Ihsan Boustani
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 478 KB
- Volume
- 233
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract The lowest‐energy structures and electronic properties of the BLi__~n~__ (__n__ = 1–7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug‐cc‐pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath
## Abstract Theoretical studies on BC~__n__~ (__n__=1–6) clusters are carried out using density functional theory, Møller–Plesset second‐order perturbation theory (MP2), coupled‐cluster calculations including up to triple excitations (CCSD(T)), and higher‐level approaches. All possible isomers depe
The performance of different conventional ab initio methodologies and density functional procedures is compared through its application to the theoretical calculation of the bond distance and harmonic vibrational frequencies of the OsO 4 molecule. The problem of the basis set is first considered, wi
## Abstract All the possible uranium(VI, V, IV) oxides, fluorides and oxofluorides were studied theoretically by using density functional theory (DFT) in the generalised gradient approximation (GGA), and three different relativistic methods (all‐electron scalar four component Dyall RESC method (AE)
## Abstract Although theoretical methods are now available which give very accurate results, often comparable to the experimental ones, modeling chemical or biological interesting systems often requires less demanding and less accurate theoretical methods, mainly due to computer limitations. Theref