Author Topic: BmBt matrix  (Read 2469 times)

acapobia

  • Full Member
  • ***
  • Posts: 27
  • Karma: +0/-0
BmBt matrix
« on: February 18, 2015, 10:07:15 am »
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


« Last Edit: February 18, 2015, 11:19:39 am by acapobia »