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Re^4: Different bases for different atoms

Alex Granovsky

Dear Firefly users,

while the solution described by Richard is the only available
option for externally stored basis sets, there is another
(undocumented as of yet) option for built-in basis sets.

Let us consider the following sample:

 $basis gbasis=mini ndfunc=1 diffsp=.t. elneg(1)=7,8,9 $end

This is equivalent to:

 $basis gbasis=mini ndfunc=1 diffsp=.t. $end

for atomic numbers 7, 8, and 9 (i.e., for N, O, and F),
while for all other elements it is fully equivalent to:

 $basis gbasis=mini ndfunc=1 $end

Alex Granovsky

On Thu May 21 '09 1:43pm, Richard wrote
>>>many thanks for the answer! But I have some more questions.
>>1)Where I can find the data of options ndfunc=1 and diffsp for other atoms?

>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"?


>>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.



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