Hallo Netters,
I discovered, somewhat to my surprise, that the basis sets 3-21+G
and 3-21+G* give different energies for fully optimized geometries..
(Yes, my molecules ONLY contain atoms through Fluorine).. I thought
just adding diffuse functions did not change the 3-21G = 3-21G* relationship.
Boy, was I wrong. A hundred kcals wrong! Can anybody point out what
I am missing???????
Thanks.
J. Weston
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ge91' at \`maier.org.chemie.uni-giessen.de