Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon
✍ Scribed by Tanja Van Mourik; Thom H. Dunning Jr.
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 399 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Standard and augmented correlation consistent sextuple zeta cc-pV6Z
. and aug-cc-pV6Z basis sets have been determined for the second-row atoms aluminum through argon. Using these sets, dissociation energies and spectroscopic constants for the ground states of HCl, PN, and P have been calculated using several theoretical methods, 2 including Møller᎐Plesset perturbation theory, coupled cluster theory, and multireference Ž . configuration interaction theory MRCI . The aug-cc-pV6Z and cc-pV6Z sets yield dissociation energies that are estimated to be within 0.1᎐0.2 kcalrmol of the complete Ž . basis set limit for HCl and within 1᎐1.5 kcalrmol for PN and P . The MRCI and CCSD T 2 methods are found to give the most consistently reliable results for the spectroscopic