PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

The external basis set file feature, as well as PC GAMESS' input preprocessing could help to some degree.
However you are absolutely right that things must be done much more user-friendly.
I think we'll implement something similar to what you suggested in one of the next PC GAMESS releases.

-Alex



On Sun Sep 28 '08, Richard wrote
--------------------------------
>GAMESS-US has a uniquely clumsy way of assigning bases to atoms. How about a more generic type of $BASIS group as used in the GAMESS-UK and virtually every other program. Something along the lines of the following (make up your own...):

>$NEWBAS
>C N O
>6-31+G(d)

>H
>6-31G(d)

>H1
> S     3
>    1              33.8650000              0.0254938
>    2               5.0947900              0.1903730
>    3               1.1587900              0.8521610
>  S     1
>    1               0.3258400              1.0000000
>  S     1
>    1               0.1027410              1.0000000
>  P     1
>    1              1.0000000               1.0000000
>  P     1
>    1              0.5000000               1.0000000

>metal
>favorite custom basis

>etc..

>$END

>The coordinate block would be in $DATA, and element names would be remembered. I'm sure this is bottom of the list of priorities for the developers, but it would simplify inputs, particularly for beginners.

>Richard
>