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Re^4: Different bases for different atoms

Alex Granovsky
gran@classic.chem.msu.su


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

Regards,
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"?

>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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