Rotation Entropy for non-Abelian point group sym and CC-methods.


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Gets Around
9:00:38 AM PDT - Thu, Mar 19th 2015
Quote:Mernst Mar 19th 1:34 pm
Hi Vladimir,

I am glad that you were able to solve this problem. Could you post an example input file demonstrating your solution? I will want to perform similar calculations in the future.

Thanks,
Matt

Hi Matt, here is an example.
As described in http://nwchemgit.github.io/index.php/Vibration I reuse the previously computed hessian by specifying "reuse" in the "freq" module input block.
title "N8-cubane CCSD/cc-pVDZ hessian"

memory stack 100 mb heap 100 mb global 100 mb

geometry
 symmetry Oh
 N                     0.76104280     0.76104280     0.76104278
 N                    -0.76104280    -0.76104280     0.76104278
 N                    -0.76104280     0.76104280    -0.76104278
 N                     0.76104280    -0.76104280    -0.76104278
 N                    -0.76104280    -0.76104280    -0.76104278
 N                     0.76104280     0.76104280    -0.76104278
 N                     0.76104280    -0.76104280     0.76104278
 N                    -0.76104280     0.76104280     0.76104278
end

freq
 reuse N8.hess
end

task tce freq


It is important that the order of the atoms during the calculation of hessian and its subsequent reusing were exactly the same. Check it out in the output file.