CCL: W:GTO and STO

I agree on the part of the functional, but disagree on the basis set:
a STO-6G is not equivalent to a single-zeta Slater,
nor can it provide the same accuracy.

It might be better to compare with basis sets close to the basis set limit;
e.g. something like the QZ4P basis in ADF and the 6-311++G(3df,3pd) basis,
as was used by Scuseria/Perdew and co-workers for testing the TPSS and
TPSSh functional.

Note also that of course the speed depends on the accuracy of the integration
grid, so they should be chosen carefully.

On Sep 9, 2005, at 12:50 AM, CCL wrote:

Sent to CCL by: John McKelvey [jmmckel-$-attglobal.net]
All,

The test would be to compare two different programs using the same DFT functional and as similar basis sets as possible. In a Slater sense STO-6G _might_ be a near equivalent to a Slater; the question would be then what would be the flop count for a DZ Slater basis using two Slaters vs 2*STO-6G gaussian Slater mimics...

Cheers,

John McKelvey
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