# 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 PBE0 / DZVP level of theory
# number of active electrons : 8
# excitation              multiplicity  C2v_irreducible_representation
# ground state              singlet     A1
h2o_pbe0_admm-none_gs.inp                              1    1.0E-06             -17.249537264984799
# 4 (alpha) -> 5 (alpha)    singlet     B1
h2o_pbe0_admm-none_mom_s1.inp                          1    1.0E-06             -16.944602915042481
# 3 (alpha) -> 5 (alpha)    singlet     A1
h2o_pbe0_admm-none_mom_s2.inp                          1    1.0E-06             -16.857002061449730
# 4 (beta)  -> 5 (alpha)    triplet     B1
h2o_pbe0_admm-none_t1.inp                              1    1.0E-06             -16.956010213485037
# 4 (beta)  -> 6 (alpha) =  4 (beta)  -> 5 (alpha) +
# 5 (alpha) -> 6 (alpha)    triplet     A2
h2o_pbe0_admm-none_mom_t2.inp                          1    1.0E-06             -16.877327751521978
