I am running CHelpG charge calculations in Gaussian for complex containing Fe(III). The error message I am getting is that the program cannot find vdw radii. I tried several inputs and non of them worked i.e. program could not read in vdw radii from input. Any suggestions how to fix this?

Input example:

#n opt b3lyp/gen pseudo=read pop=(chelpg,readradii) SCF=xqc
Fe        -6.41954        5.21611        0.61820
N         -4.38490        3.87720        0.35349
Si        -4.56223        2.62299       -0.94219
Si        -3.64688        3.30158        1.90422

Fe 1.24

  • $\begingroup$ It appears you need more clarity on your question (I did not downvote you) $\endgroup$ – Cody Aldaz May 5 at 7:17

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