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I used the Gaussian09 output files *.log. In the route section I specified following: #t b3lyp/gen pseudo=read td=(nstates=80) pop=full gfinput iop(9/40=2) scrf=(solvent=toluene) scf=(maxcycle=250) IOp(3/76=1000001500) IOp(3/77=0720008000) IOp(3/78=0810010000).
Multiwfn successfully loaded the output files, but when I inputted the indexes of the excited states that you want to calculate delta_r, they immediately closed. The same happened when I loaded the calculation results with more simple route section: # b3lyp/gen pseudo=read td=(nstates=80) scrf=(solvent=toluene) scf=(maxcycle=250) IOp(3/76=1000001500) IOp(3/77=0720008000) IOp(3/78=0810010000).
The output file successfully was opening and calculating two years ago but now it does not do the same calculations with new and old files.
I sent the log files to the admin email and will be appreciated for helping with this issue.
Dear colleagues,
I found some problems with electron excitation analysis especially with calculations of delta_r index and lambda index.
When the index of the excited states that I want to calculate delta_r index is inputted, the program immediately closed without giving the results.
Does anybody find the same issue or know how to perform the mention calculations?
Thanks in advance.
Pages: 1