# 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
# d-orbitals analytical der continued from regtest-2-1
Pt-cis-2xpet3Cl2.inp                                   3      8e-14           -3116.62376488246764
ZrF2-PM6.inp                                           3      4e-13            -986.05934590955474
Hg_cat.inp                                             3    1.0E-14             -17.60873200000000
Hg_dicat.inp                                          29    1.0E-14             679.86329923655944
Hg_dicat2.inp                                         29    1.0E-14             679.86329923655944
Hg_dicat3.inp                                         29    1.0E-14             679.86329923655944
Fe2.inp                                                3    1.0E-14            -841.18110698087833
FeC.inp                                                3    1.0E-14            -545.05816363206452
FeH_1cat.inp                                           3    1.0E-14            -427.83088810217504
FeH_7cat.inp                                           3    1.0E-14            -144.32569270051397
FeH_8cat.inp                                           3    1.0E-14             -46.77363824958222
FeH_9cat.inp                                          29    1.0E-14           11798.83943644446481
Pt-cis-2xpet3Cl2-si.inp                                3      3e-14            -3116.3314196834754
Pt-cis-2xpet3Cl2-si-noc.inp                            3      8e-14           -3116.62376488246764
#covering all special core-core PM6 interactions
CH3Cl2.inp                                             3    1.0E-14            -675.24590158166950
c2h5cl.inp                                             3      1e-14            -567.95662869040734
sio2.inp                                               3    1.0E-14            -655.26147156431921
#S=1 preconditioners
stp1.inp                                               3    1.0E-14           -1789.84713338782581
stp2.inp                                               3      4e-14            -1866.8099996050064
stp3.inp                                               3    1.0E-14           -1830.57737362865873
stp4.inp                                               3    1.0E-14           -1855.59205973407825
stp6.inp                                               3    1.0E-14           -1789.84713338782581
#Reftraj standard XYZ
scan_zn_1w_cp2k.inp                                    3      4e-14            -282.31129947389360
zn_1w_debug.inp                                        3      5e-12            -329.29454943704621
#Jacobi diagonalization
H2O-32.inp                                             3      8e-13          -10178.11028409535720
# Test for new option relax_multiplicity
O2-UKS-MNDO-relax_multip.inp                           3    1.0E-14            -641.59778113983702
# dispersion
2h2o_disp1.inp                                         3    1.0E-14            -649.05174548613479
2h2o_disp2.inp                                         3    1.0E-14            -649.05174548613479
2h2o_disp3.inp                                         3    1.0E-14            -649.14047694554415
#EOF
