http://sobereva.com/wfnbbs/viewtopic.php?id=979 Thu, 21 Mar 2024 12:57:09 +0000 FluxBB http://sobereva.com/wfnbbs/viewtopic.php?pid=3742#p3742 Currently Multiwfn doesn't support directly loading configurational coefficients from output file of Q-Chem. Please check "3 Input files" in Section 3.21.A of manual on which input file can be used.

]]> Thu, 21 Mar 2024 12:57:09 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=3742#p3742 http://sobereva.com/wfnbbs/viewtopic.php?pid=3741#p3741 Hello!
I'm a new Multiwfn user, and I wanted to perform Hirshfeld analysis for 5 lowest excited states obtained by TDDFT. According to manual section 4.18.13, first I need to generate natural orbital files corresponding to one of the excited states, but when I tried reading the .out file (after reading the .fchk file), multiwfn just closes. For my calculations I've been using Q-Chem, so I suppose there's a problem with the format. Is there anything I can do to use Q-Chem files to analyse the excited states?

]]> Thu, 21 Mar 2024 12:18:18 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=3741#p3741