Multiwfn forum

maplewen

Member

Registered: 2019-09-10

Posts: 3

Performing Iterative Hirshfeld on Large system

Hi guys,

I am using Multiwfn to do population analysis a lot and it is really powerful! But I have trouble now.

When I was trying to perform iterative Hirshfeld on large system (70 water molecules and no other molecule), it said " Error: atmrad/O-3.rad was not prepared!" and failed. And I am not sure how to prepare O-3.rad. I generated O-3.wfn using Gaussian. Is there a way to generate o-3.rad? Or how should I fix this problem?

Thank you very much!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Performing Iterative Hirshfeld on Large system

Dear maplewen,

It is strange. In principle, for water cluster, -3 oxidation state of oxygen should not be involved. Please upload your input file or send it privately to my E-mail box (the address is given at the initial page of Multiwfn manual), I will look at it.

Best regards,

Tian

maplewen

Member

Registered: 2019-09-10

Posts: 3

Re: Performing Iterative Hirshfeld on Large system

Thank you, Tian. I have emailed you with my input files.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Performing Iterative Hirshfeld on Large system

I have updated the Multiwfn 3.7(dev) on Multiwfn website, please have a try. It was found that the problem stems from a severe bug in Hirshfeld-I code. By using the latest version, the correct Hirshfeld-I charges can be normally obtained. Thank you very much for bringing this severe bug to my attention!

This is output information of Hirshfeld-I task for your water cluster
test_1_10.txt

maplewen

Member

Registered: 2019-09-10

Posts: 3

Re: Performing Iterative Hirshfeld on Large system

Hi Tian,

I have used the dev vision of Multiwfn for iterative Hirshfeld. It works perfectly.

Thanks a lot!