What I would like to have is, from internal to Cartesian, i.e., the input is an internal coordinate (including the elements, neighborhood information as in “”, O “2” 1.40, “1” 100.0, and the values, 1.40, 100.0) as in the example below, e.g.,
input
H
O 1 0.90
O 2 1.40 1 100.0
H 3 0.90 2 100.0 1 115.0
output
X Y Z
------------ ----------------- ----------------- ----------------- -----------------
H 0.865344357633 0.737012462184 0.447995357691
O 0.102966517591 0.692385655726 -0.028227780300
O -0.102966517591 -0.692385655726 -0.028227780300
H -0.865344357633 -0.737012462184 0.447995357691
without running the electronic structure calculation.
The opposite, input Cartesian output internal (including list of atoms, which one was used to label internal value), is also interesting, but less important to me.
Thank you very much.