Simple basis sets for molecular wavefunctions containing atoms from Z = 2 to Z = 54
- 15 June 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 60 (12) , 4725-4729
- https://doi.org/10.1063/1.1680973
Abstract
The double‐zeta orbital exponents for Slater‐type functions have been reoptimized for the ground state functions of the atoms with Z = 2 to the atoms with Z = 36, and accurately computed for the ground state wavefunctions of the atoms with Z = 37 to the atoms with Z = 54. Thus the entire series of basis sets for accurate double‐zeta functions for the atoms from He(1S) to Xe(1S) are now available for molecular computations.Keywords
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