Subject: CCL:Extremely large basis sets -- summary

From: Grant Hill <jgh105[at]york.ac.uk>
Date: Tue, 10 Jun 2003 10:19:39 +0100

Hi,

Thanks to everyone that replied, the original posting was:

One of my current research interests requires a very large basis set, which 
would ideally support the elements of the first two periods (or at the very 
least hydrogen and oxygen).  The basis set would need to be larger than (for 
example) aug-cc-pV6Z, and in principle be as close to the basis set limit as 
possible.

Does anyone on the list know of any basis sets which may fulfil these 
requirements? Either a reference to a journal article, or a url for a website 
would be hugely appreciated.

The replies
-----------------

> From Matthias Mohr:

If I was using DFT methods it was suggested that I could use plane-waves, as 
implimented in various CPMD codes - the size can be increased by adjusting 
the energy cutiff.  It was pointed out the CPMD is not limited to dynamics, 
and can be used for standard optimizations.

> From Rene Fournier:

I could construct my own sequence of well-tempered basis sets to 
systematically approach the basis set limit (some details of how to do this 
were provided).  Well-tempered basis sets were also suggested by Christoph 
van WC<llen.

> From Tanja van Mourik:

I could look at the aug-pV7Z basis sets of Feller, Peterson and Sordo.

> From Frank Jensen:

I was directed to a series of papers (the most recent being JCP 118, 2459) on 
polarization consistent basis sets which systematically approach the limit.

> From my own searching I'm also considering the universal Gaussian basis set 
(JCP 108,5225) which has been implimented in G03.

Grant Hill