A thorough investlgatlon ot the proper scheme to correct for basis set superpositlon errors is performed for the He dimer withm the CEPA(1) method. The BSSE proves. even for this small system, extremely difficult to avoid, and it is m no way negligible. Through comparison wth perturbation-theory est
Correlation balance in basis sets for electronic structure calculations
β Scribed by Mark S. Gordon; Donald G. Truhlar
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 501 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Basisβset balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases,
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 usi