# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
#      1 compares the last total energy in the file
#      for details see cp2k/tools/do_regtest
# Mode selectiv vibrational analysis and intensities
H2O-VIB-MS-INT-1.inp                                  21    1.0E-14                     180.498851
H2O-VIB-MS-INT-2.inp                                  21    1.0E-14                     180.498851
vib-mixed.inp                                          8      1e-14                    2160.693948
dip-mixed.inp                                         11      2e-14            -17.248506334913024
vib-int-mixed.inp                                      8      1e-14                    2284.489403
#EOF
