<![CDATA[Multiwfn forum / Generate transition density matrix (TDM) between 2 ex. states]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=577 Wed, 03 Nov 2021 17:03:18 +0000 FluxBB <![CDATA[Re: Generate transition density matrix (TDM) between 2 ex. states]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2059#p2059 Thanks for the quick update!

]]> Wed, 03 Nov 2021 17:03:18 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2059#p2059 <![CDATA[Re: Generate transition density matrix (TDM) between 2 ex. states]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2058#p2058 I just updated Multiwfn code and manual on Multiwfn website, this example now works. Thank you for reporting this problem.

]]> Wed, 03 Nov 2021 16:24:17 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2058#p2058 <![CDATA[Generate transition density matrix (TDM) between 2 ex. states]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2057#p2057 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.

]]> Wed, 03 Nov 2021 15:22:31 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2057#p2057