<![CDATA[Multiwfn forum / Gaussian FCHT RR calculation]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=569 The most recent posts in Gaussian FCHT RR calculation. Tue, 12 Oct 2021 20:19:04 +0000 FluxBB <![CDATA[Re: Gaussian FCHT RR calculation]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2011#p2011

Sorry, this is beyond the scope of capacity of Multiwfn.

 dummy@example.com (sobereva) Tue, 12 Oct 2021 20:19:04 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2011#p2011 <![CDATA[Gaussian FCHT RR calculation]]> //www.umsyar.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?

 dummy@example.com (nikolas) Tue, 12 Oct 2021 16:27:53 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2010#p2010
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