http://sobereva.com/wfnbbs/viewtopic.php?id=411 Thu, 29 Oct 2020 03:05:44 +0000 FluxBB http://sobereva.com/wfnbbs/viewtopic.php?pid=1421#p1421 Unfortunately, it is not possible currently. To obtain analysis results similar to hole-electron analysis between two excited states, I suggest generating wavefunction files for S1 and S2 respectively, then use Multiwfn to calculate grid data of difference of their electron densities, then you can use subfunction 3 of main function 18 to characterize the excitation between the two states. Please refer to the example in Section 4.18.3 (you simply need to replace the ground state wavefunction file in this example with an excited state wavefunction file)

]]> Thu, 29 Oct 2020 03:05:44 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1421#p1421 http://sobereva.com/wfnbbs/viewtopic.php?pid=1420#p1420 Is it possible to analyze the hole-electron distribution between two excited states, for instance between S2 and S1? I am trying to do it but it seems to me that is possible only between excited states and the ground state. Thanks in advance.

]]> Wed, 28 Oct 2020 11:13:35 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1420#p1420