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- Title
Core correlating basis functions for elements 31-118.
- Authors
Dyall, Kenneth
- Abstract
Gaussian functions for correlation of all core shells of elements from Z = 31 to Z = 118 have been optimized in relativistic singles and doubles CI calculations, performed on the shell of highest angular momentum for each principal quantum number. The SCF functions were derived from the double-zeta, triple-zeta, and quadruple-zeta basis sets previously optimized by the author. Only those Gaussian functions that are not represented in the SCF basis sets were optimized. The functions are available from the Dirac program web site, .
- Subjects
GAUSSIAN basis sets (Quantum mechanics); MATHEMATICAL optimization; ANGULAR momentum (Mechanics); QUANTUM theory; GAUSSIAN processes; DIRAC equation; WEBSITES
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, Vol 131, Issue 5, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-012-1217-8