Hi all
I would like to know how the BmBt matrix is defined in TURBOMOLE. More in detail:
1) is BmBt in a way related to the B matrix by Wilson, namely:
Baj = dSa/dxj|0 where 0 means current geometry, Sa is the a-th internal coordinate (a=1,..., 3N-6, N is the total number of atoms of a non-linear molecule) and j (j=1,..., 3N) the j-th Cartesian (possibly a displacement one, but that is of course immaterial) coordinate?
2) Is there a way to get the full BmBt 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