http://sobereva.com/wfnbbs/viewtopic.php?id=569 Tue, 12 Oct 2021 20:19:04 +0000 FluxBB http://sobereva.com/wfnbbs/viewtopic.php?pid=2011#p2011 Sorry, this is beyond the scope of capacity of Multiwfn.

]]> Tue, 12 Oct 2021 20:19:04 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=2011#p2011 http://sobereva.com/wfnbbs/viewtopic.php?pid=2010#p2010 In order to calculate FCHT Resonance Raman, a matrix of 3*3*N of trans.dip moment derivatives is required as input (N=number of atoms) i.e for each of the 3 components of the trans.dip., 3 derivatives are required with respect to nuclear cart. coords for each atom. Can Multiwfn calculate this arrays between states? If not could it be implemented in a future version?

]]> Tue, 12 Oct 2021 16:27:53 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=2010#p2010