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

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

dummy@example.com (nikolas) — Wed, 03 Nov 2021 17:03:18 +0000

Thanks for the quick update!

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

dummy@example.com (sobereva) — Wed, 03 Nov 2021 16:24:17 +0000

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

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

dummy@example.com (nikolas) — Wed, 03 Nov 2021 15:22:31 +0000

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.