A variety of basis sets have been used for geometric and electronic structure studies. Electronic effects were measured using integrated spatial electron populations (ISEP). The two largest basis sets used, 6-31G\* and DZ+P, give significantly different results. Use of two d-orbital sets (6-31G\*[dd
Is the Hyperpolarizability of Cu2 Negative? A Study of Basis Set and Electron Correlation Effects.
β Scribed by George Maroulis
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 49 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
The completely optimized structure and harmonic force field of s-trans-buta-l,3-diene are reported at the MP2/6-31G and MP2/6-31G\* levels of computation. Sets of empirical scale factors for the calculated force fields are derived and compared with the corresponding values computed at the RHF/4-31G
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
## Abstract For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in __ab initio__ frozen phonon calculations on LiF crystal. HelmannβFeynman forces over atomic displacements are found in allβelectron calculations with the local
The dimerization energies of two M + 2 to give M 2+ 4 (M = S, Se) were calculated. They depend strongly on the size of the basis set and the correlation method used (ranging from 217 to 522 kJ/mol, M = S) and, therefore, a systematic study of basis set and correlation effects was performed [MP2, MP3
Basis set expansion and correlation effects on computed hydrogen bond energies of the positive ion complexes AH, \* for AH, = NH3, OHz and FH, have been evaluated. The addition of diffuse functions on nonhydrogen atoms is the single most important enhancement of split-valence plus polarization basi