From owner-chemistry@ccl.net Wed Feb 28 19:19:00 2018
From: "Bradley Welch bkwx97^mst.edu" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: Cubic and quartic force constant generation programs for VPT2
Message-Id: <-53212-180228161204-29559-x4VdkAB9uGDggHYm/o5x9w::server.ccl.net>
X-Original-From: "Bradley  Welch" <bkwx97_+_mst.edu>
Date: Wed, 28 Feb 2018 16:12:02 -0500


Sent to CCL by: "Bradley  Welch" [bkwx97||mst.edu]
Dear all, 

I'm familiar with iGVPT2 (and have the license token, no stolen software 
here) but have had no luck getting it installed on my cluster for my own 
use. This has made me wonder if anyone else has made a code that takes a 
hessian & geometry to generate the necessary displacements and then compute 
the cubic and semi-quartic force constants for further usage? 

I do realize some QC packages can do this and do the VPT2 analysis (remove 
fermi resonances and so on), but from my experience either they outright 
generate a surface with a huge number of points, or it computes the 
hessians in a sequential fashion, rather than use sow reap parallelism. 


Bradley Welch