26 April 2023 0 7K Report

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.

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