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3-point extrapolation in tests
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@ -90,99 +90,99 @@ function run_stoch() {
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@test "H2S" { # 0:01:12
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[[ -n $TRAVIS ]] && skip
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qp set_file h2s.ezfio
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run_stoch -398.87187312 1.e-3 50000
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run_stoch -398.865173546866 1.e-3 50000
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}
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@test "OH" { # 0:00:41
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[[ -n $TRAVIS ]] && skip
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qp set_file oh.ezfio
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run_stoch -75.62393829 1.e-3 50000
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run_stoch -75.6193013819546 1.e-3 50000
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}
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@test "SiH2_3B1" { # 0:00:50
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[[ -n $TRAVIS ]] && skip
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qp set_file sih2_3b1.ezfio
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run_stoch -290.02083172 3.e-5 50000
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run_stoch -290.01754869 3.e-5 50000
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}
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@test "H3COH" { # 0:01:05
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[[ -n $TRAVIS ]] && skip
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qp set_file h3coh.ezfio
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run_stoch -115.22625460 2.e-3 50000
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run_stoch -115.224147057725 2.e-3 50000
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}
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@test "SiH3" { # 0:01:09
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[[ -n $TRAVIS ]] && skip
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qp set_file sih3.ezfio
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run_stoch -5.57818759 1.e-3 50000
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run_stoch -5.57812512359276 1.e-3 50000
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}
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@test "CH4" { # 0:02:06
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[[ -n $TRAVIS ]] && skip
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qp set_file ch4.ezfio
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qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
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run_stoch -40.24195947 1.e-4 100000
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run_stoch -40.2419474611994 1.e-4 100000
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}
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@test "ClF" { # 0:01:55
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[[ -n $TRAVIS ]] && skip
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qp set_file clf.ezfio
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run_stoch -559.20157348 1.e-3 50000
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run_stoch -559.20666465 1.e-2 50000
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}
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@test "SO2" { # 0:00:24
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[[ -n $TRAVIS ]] && skip
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qp set_file so2.ezfio
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qp set_mo_class --core="[1-8]" --act="[9-87]"
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run_stoch -41.57468087 1.e-4 50000
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run_stoch -41.57468756 1.e-4 50000
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}
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@test "C2H2" { # 0:00:57
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[[ -n $TRAVIS ]] && skip
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qp set_file c2h2.ezfio
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qp set_mo_class --act="[1-30]" --del="[31-36]"
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run_stoch -12.38655876 1.e-3 50000
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run_stoch -12.3862664765532 1.e-3 50000
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}
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@test "N2" { # 0:01:15
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[[ -n $TRAVIS ]] && skip
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qp set_file n2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
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run_stoch -109.31133266 2.e-3 50000
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run_stoch -109.311954243348 2.e-3 50000
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}
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@test "N2H4" { # 0:00:51
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[[ -n $TRAVIS ]] && skip
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qp set_file n2h4.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
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run_stoch -111.38161063 1.e-3 50000
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run_stoch -111.38119165053 1.e-3 50000
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}
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@test "CO2" { # 0:01:00
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[[ -n $TRAVIS ]] && skip
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qp set_file co2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
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run_stoch -188.00154729 2.e-3 50000
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run_stoch -188.002190327443 2.e-3 50000
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}
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@test "[Cu(NH3)4]2+" { # 0:01:53
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[[ -n $TRAVIS ]] && skip
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qp set_file cu_nh3_4_2plus.ezfio
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qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
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run_stoch -1862.98705091 1.e-05 50000
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run_stoch -1862.98705340328 1.e-05 50000
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}
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@test "HCN" { # 0:01:26
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[[ -n $TRAVIS ]] && skip
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qp set_file hcn.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
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run_stoch -93.09855896 5.e-4 50000
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run_stoch -93.0980746734051 5.e-4 50000
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}
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@test "F2" { # 0:03:34
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_frozen_core
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run_stoch -199.30821487 0.002 100000
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run_stoch -199.307512211742 0.002 100000
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}
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