Gaussian doesn't have this capacity. You can use Multiwfn (http://sobereva.com/multiwfn) to do this very easily, there is a function specific for calculating molecular diameter as well as length/width/height, please check Section 4.100.21 of the Multiwfn manual for example, you only need to provide a file containing geometry of current system, such as .xyz, .mol and .pdb file.

Can i Also use it to generate LDOS and PDOS. if so Could you provide an example.

Thanks.

Mr. Mahmoud,

Using GaussView, the data are in A.

Miss b. Ivanovo,

do you mean measuring along selected length of a structure.

Miss Bojidarka B. Ivanova

do you mean measuring along selected length of a structure

Mr. Mahmoud,

Using Gaussian you may calculate the volume of the molecule and then considering the molecule spherical, you may calculate the diameter of the molecule. Otherwise, you may provide site specific diameter of the molecule as we did in the following publication.

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