Dear colleagues, can you help me with a problem solution?
Obviously, that minimum confirming is made by calculation of vibrational frequencies. The steps of TDDFT calculations are here http://www.gaussian.com/g_tech/g_ur/k_scrf.htm. And I followed these instructions, but did calculation for the gas phase.
The sticking point was exactly vibrational frequencies calculation (named Step 5 in Instruction above).
Input line I print:
# B3LYP/6-311++G(d,p) TD=(Read,NStates=6,Root=1) Freq Geom=Check Guess=Read
As a result I see endless computing of spectrum. Each of bands in spectrum was many times computed. (see Figure)
This way of minimum confirm takes a huge amount of time. No calculation was reached the end.
Can you recommend me rational method to do this operation?
Mr. Fedorov,
There is not optimal approach. Since however the computations are not completed and stoped before the frequency analysis, you need to repeat the computations using CIS approach following the same procedure. The file for ES computations is the same like this for GS. Then accorging the frequency data you can evaluate is your stucture corresponds to the minimum
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