Multiwfn forum

nikolas

Member

Registered: 2021-10-12

Posts: 6

Generate transition density matrix (TDM) between 2 ex. states

Hi,
The examples in p.706-707 of the manual (N-phenylpyrrole, NH2_C8_NO2) crash on the Windows v3.8 when you try to "Symmetrize the resulting TDM". They work fine in v3.7.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Generate transition density matrix (TDM) between 2 ex. states

I just updated Multiwfn code and manual on Multiwfn website, this example now works. Thank you for reporting this problem.

nikolas

Member

Registered: 2021-10-12

Posts: 6

Re: Generate transition density matrix (TDM) between 2 ex. states

Thanks for the quick update!