ts_file

TS_FILE [filename]

For optimization and applications of the dQ coupling term. The structure from which the distance of the current structure is calculated as dQ metric, in Angstroms. The usual xyz file format must be used, e.g.:

 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