| 6:44:14 PM PDT - Mon, Jun 18th 2018 |
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Hi everyone,
The format that NWChem uses for the Hessian is that of a flat 1D matrix which is represented as
x1
x2
x3
x4
x5
x6
etc.
in the output.hess
Does anyone know a quick way to convert this into a square Hessian matrix as follows?
x1 x2 x4
x2 x3 x5
x4 x5 x6
Thanks!
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