Multiwfn forum

Wesley

Member

Registered: 2019-06-14

Posts: 3

Fukui without gaussian installed on the PC

How I can calculate fukui function (or quantities defined in conceptual density functional theory) withous gaussian program installed in my PC?

I use a cluster and remote access to running my calculations. To obtained reults of CDFT and plot Fukui function I need generate N.wfn, N+1.wfn and N-1.wfn in Multiwfn. However, if I understood correctly, it necessary gaussian software installed in the PC to generate this files.

Can I generate this files separately and add to Multiwfn?

Thanks

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Fukui without gaussian installed on the PC

You misunderstood logic of this function.
Suboption 1 of this function automatically generates Gaussian .gjf files for the three states, then Multiwfn asks you if directly invoking Gaussian to calculate them. Evidently, if you do not have Gaussian installed on your local machine, you should simply input "n" to skip this step. Then you can use other machine to calculate these three .gjf files to yield corresponding .wfn files. Once calculations have finished, move the resulting .wfn files to current folder of your local machine, then you can use suboption 2 or 3 of this function to analyze the quantities in the CDFT framework.

In addition, even if Gaussian is completely inaccessible to you, you can use other codes such as GAMESS-US and ORCA to manually generate proper N.wfn, N-1.wfn and N+1.wfn, then you can use subfunction 2 or 3 of present function of Multiwfn to study CDFT quantities based on them.

Wesley

Member

Registered: 2019-06-14

Posts: 3

Re: Fukui without gaussian installed on the PC

Thanks for your help,

It was a success.

Best regards.