I've tried to calculate dispersion energies of some organometallic complexes with the Gaussian software using WB97XD/Gen (6-311+G**/LANL2DZ) level of theory because I have Au as heavy metal.

The calculation doesn't even start and ends by link 301 error.

The job section # opt WB97XD/gen pseudo=read

And the output's last line was

R6DRO: No vdw radius available for IA=79
Error termination via lnk1e in /home/pctci/g09/l301.exe

My input file was perfectly drafted, I don't know what the problem is. Anyone could help me please?

  • 3
    $\begingroup$ Please include the entire route and ideally more details on the job. Also check Gaussian documentation or search for l301 error (eg: docs.computecanada.ca/wiki/Gaussian_error_messages) which suggests this is an error in your input file. Also, this is more suited for Matter Modeling SE. $\endgroup$
    – Buck Thorn
    May 3 '21 at 10:14

Van der Waal's radii for all atoms in the molecule are required to compute the dispersion for $\omega$B97X-D (this is also true for Grimme's dispersion). Unfortunately, Gaussian09 doesn't seem to have the radius for $\ce{Au}$ and it is also not possible to manually enter it through the input file. The radii for the elements up through $\ce{Rn}$ (atomic number 86) do seem to be available in Gaussian16 if that is an option.

  • $\begingroup$ Things are clear now, I'll apply your advice and I'll take your remarks into consideration. $\endgroup$
    – Yassamine
    May 4 '21 at 0:58

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