Subject: Re: CCL:Slater basis sets

From: "JOSE" <[email-masked]>
Date: Mon, 28 Apr 2003 10:22:50 -0300

The program package called ADF - http://www.scm.com/

you see in the manual at page 17:

"ADF employs Slater-type exponential basis functions centered on the atoms.
Such a function consists of an
exponential part exp(-ar) and a polynomial pre-factor rkrxkxykyzkz. A
function set is characterized by

its radial behavior (the exponential part and the power of r, kr) and by its
angular momentum quantum number

l. The functions in such a set consist of all possible combinations
xkxykyzkx, such that kx+kx+kz=l.

These are denoted the Cartesian spherical harmonics."

as an option to this kind of basis, you may prefer to use Gaussian basis-set
fitted to more sophisticated Slate-Type function contraction, like Double
Zeta or Triple Zeta Slater functions. The choice depends on the availability
and the system you are going to study.

Subject: CCL:Slater basis sets

> I'm doing some QMC calculations in which I would like to use Slater
> (rather than Gaussian) basis sets. Can anyone recommend a good
> reference for STO basis sets of different quality? I have the STO basis
> sets that were used for the STO-NG (which can be found in Hehre,
> Stewart, Pople JCP 51,2657 (1969), and Hehre, Ditchfield, Stewart,
> Pople JCP 52, 2769 (1970)), but I don't have any others. Can any of the
> CCLers out there point me to a good place to look? Thanks in advance.
>
> Rick
>
> Rick Muller
> [email-masked]
> http://wag.caltech.edu/home/rpm
>
>
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