Hi all

I would like to know how the **BmB**^{t} matrix is defined in TURBOMOLE. More in detail:

1) is **BmB**^{t} in a way related to the **B** matrix by Wilson, namely:

*B*_{aj} = dS_{a}/*dx*_{j}|_{0} where 0 means current geometry, *S*_{a} is the *a*-th internal coordinate (*a*=1,..., 3*N*-6, *N* is the total number of atoms of a non-linear molecule) and* j* (*j*=1,..., 3*N*) the *j*-th Cartesian (possibly a displacement one, but that is of course immaterial) coordinate?

2) Is there a way to get the full **BmB**^{t} matrix (or, even better, the **B** matrix, if TM uses that matrix) from TURBOMOLE, once a set of non-redundant internals have been defined, eg by using the `iaut` command?

Thank you in advance for your support.

Amedeo