# 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
#
# compute ground and some excited states of a water molecule at PBE / DZVP level of theory
# number of active electrons : 8
# excitation              multiplicity  C2v_irreducible_representation
# ground state              singlet     A1
h2o_pbe_gs.inp                                         1    1.0E-07             -17.22362524406253
# 4 (alpha) -> 5 (alpha)    singlet     B1
h2o_pbe_mom_s1.inp                                     1    1.0E-07             -16.95846444424902
# 3 (alpha) -> 5 (alpha)    singlet     A1
h2o_pbe_mom_s2.inp                                     1    1.0E-07             -16.85959056542186
# 4 (alpha) -> 6 (alpha)    singlet     A2
h2o_pbe_mom_s3.inp                                     1    1.0E-07             -16.81975343064439
# 4 (beta)  -> 5 (alpha)    triplet     B1
h2o_pbe_t1.inp                                         1    1.0E-07             -16.96729857609427
# 3 (beta)  -> 5 (alpha) =  4 (beta)  -> 5 (alpha) +
# 3 (beta)  -> 4 (beta)     triplet     A1
h2o_pbe_mom_t2.inp                                     1    1.0E-07             -16.87080862223539
# 4 (beta)  -> 6 (alpha) =  4 (beta)  -> 5 (alpha) +
# 5 (alpha) -> 6 (alpha)    triplet     A2
h2o_pbe_mom_t3.inp                                     1    1.0E-07             -16.82720533369756
#EOF
