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Update test values
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@ -42,7 +42,7 @@ function run_stoch() {
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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 -199.304922384814 3.e-4 100000
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run_stoch -199.304922384814 3.e-3 100000
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}
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@test "NH3" { # 10.6657s
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@ -89,7 +89,7 @@ function run_stoch() {
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@test "SO" { # 13.4952s
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[[ -n $TRAVIS ]] && skip
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qp set_file so.ezfio
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run -26.014 5.e-3 100000
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run -26.015 3.e-3 100000
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}
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@test "H2S" { # 13.6745s
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@ -146,7 +146,7 @@ function run_stoch() {
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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 -12.3685464085969 2.e-3 100000
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run -12.367 3.e-3 100000
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}
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@test "N2" { # 18.0198s
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@ -182,6 +182,6 @@ function run_stoch() {
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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 -93.0777619629755 1.e-3 100000
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run -93.078 2.e-3 100000
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}
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