What kind of basis setup is suitable for dimeric liquid crystal DFT approach(Using Gaussian 09 software).
I tried but it showed the error. The error file is attached below.
Any one please help to resolve this problem.
Don't specify freq two times. If you want both raman and IR spectra specify just freq=raman (IR is always calculated, no matter what the method, raman for DFT is calculated only if you add it).
I also don't like the opt and scf commands written this way, which may get confusing (though it's probably not causing the error). It's better to write:
scf(maxcycle=1000) opt(maxcycle=1000)
geom=connectivity may cause problems, if you don't have the connectivities defined after the xyz/z-matrix specifications. See http://www.gaussian.com/g_tech/g_ur/k_geom.htm, if you don't have any info about the connectivites/bonds, just remove it.
Also keep just one definition of temperature, delete the second one.
Dear Debanjan Bhattacharjee,
I agree with Bartosz and suggest that you replace your line with the following line:
# B3LYP/6-31G(d,p) Freq Opt=(Z-matrix,MaxCycle=300,CalcFC) GFINPUT IOP(6/7=3)
You can add the temperature to the above line.
Good luck,
Rafik
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