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Do we have to use more accurate basis set for TDDFT calculation?
Can I use more accurate basis set for setting up a TDDFT calculation? Say I use 6-31G basis set for DFT ground state calculation and use the optimized coordinates obtained here for TDDFT i/p file. Now in TDDFT file can I change the basis set 6-31G which was actually used in the previous run? One thing I know is more the basis functions, better the absorption spectra.
Tue Apr 29 '14 11:34am
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