Has anyone successfully run DFTB with Gaussian 16 software? I have an organic compound containing fluorine, but for some reason, running DFTB in Gaussian always results in errors. For example, when I construct a methane molecule and run DFTB in Gaussian, it reports an error like "Element pair 1 6 not in DFTB parameters." I have already corrected the files from dftb.org for Gaussian to read, but I don't know why I still encounter such errors. Here is my input file:
%chk=234546.chk
%nproc=1
%mem=1GB
# p opt dftb
Title Card Required
0 1
C 0.51580699 0.02495840 0.00000000
H 0.87246142 -0.98385160 0.00000000
H 0.87247983 0.52935659 0.87365150
H 0.87247983 0.52935659 -0.87365150
H -0.55419301 0.02497159 0.00000000
@C-C.skf /N
@H-H.skf /N
@C-H.skf /N
@H-C.skf /N
Please find the revised SKF file attached.
I would be extremely grateful if you could help me solve this issue.