29. Where can I get more ab initio basis sets?

The following information is summarized from replies to a query posted to the Computational Chemistry List (CCL) regarding an extended gaussian basis set for Pd (posted February 1997). You may find it a helpful example for where to begin your search for the element of interest to you.

Answer 1. You may look to the MOLPRO homepage and search the MOLPRO basis set library.

Answer 2. Here's a literature reference: S. Huzinaga, M. Klobukowski, Chem. Phys. Lett. 212 (1993) 260 - 264 "Well-tempered Gaussian basis sets for the calculation of matrix Hartree-Fock wavefunctions"

Answer 3. Check the EMSL GAUSSIAN BASIS SET repository.

If you would like us to add another pointer for places-to-check for basis sets, please drop us a line with full details at support@hyper.com.

For more information on the CCL, visit the CCL home page.

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