Is there any software that I can provide bond lengths, bond angles and torsion dihedrals of a molecule and generate an output file in the format of cartesian coordinates or zmatrix?
I would have input similar to the one below (which i provide all bond lengths, bond angles and torsion dihedrals of a molecule)
BOND LENGTHS 2 1 Si O2 1.63 3 1 Si O2 1.63 ... BOND ANGLES 2 1 3 Si O2 Si 148,482 1 2 4 O2 Si C3 107,426 ... TORSION ANGLES 3 1 2 4 -161,552 3 1 2 8 -41,721 ...
And I would like to have an output like this:
My idea is to vary some of this information and generate several Gaussian software inputs to calculate energy points at specific bond lengths, for example, without having to manually edit the molecule structure in this software.
I know that Open Babel software can do something like that, but I don't know what type of input to use.