coords_ref

COORDS_REF [filename]

For a EVB coupling term optimization with evbopt, the structures for which energies were calculated with the QM reference method are listed here.

The unit of the coordinates must be Angstrom, the structures must be given in usual xyz trajectory file format, each one consisting of an integer, listing the number of atoms, a comment line and the coordinates, with the leading element symbol: for example:

 3
 Comment: a water molecule
 O  0.000000  0.000000  0.000000
 H  0.758600  0.000000  0.504280
 H  0.758600  0.000000  -0.504280 

The number of atoms must be the same for all structures, futher, the atoms need to be in the same ordering in all of them!

The corresponding calculated energies must be given with the keyword energies_ref_ref.