PC GAMESS-related discussion club

simpler $BASIS

Richard
bonarlaw@liv.ac.uk

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

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