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help for charge calculations
jaber jahannbin Sardroodi
jsardroodi@azaruniv.edu
Dear Alex,
What can I do for calculation of atom centered charges of B3LYP optimized carbon monoxide by B3LYP/cc-pVDZ method in firefly? Optimization and single point energy calculation of CO using Dunning cc-PVDZ basis set in firefly ( by inserting $BASIS GBASIS=CCD $END in input file) gives the following error:
Illegal basis function TYPE=CCD IGAUSS=0.
please help me for solving this problem!
thank you in advance,
JJS
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Tue May 26 '09 10:41am
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