PC GAMESS/Firefly-related discussion club

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Richard
bonarlaw@liv.ac.uk

Some is in the reference section of the manual - to see what the program actually uses do a check run and look in PUNCH. More info can be found on the EMSL Basis Set Exchange site, or you might have to look in the original literature.

>2) In your example the first pair of strings for chlorine
>L      1
>    1         0.0483000000  1.00000000  1.00000000
>concern to "diffsp" and the next pair - to "ndfunc=1"?

yes

>3) Is it possible to set parameters, not using obviously values of coefficients (I could not make it)?

If you mean can you make up your own numbers, then yes, but its probably sensible to stick to established recipes/model-chemistries to start with.

Richard

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