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Fixed tests
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@ -28,7 +28,8 @@ function run_FCI() {
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}
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@test "FCI H2O cc-pVDZ" {
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run_FCI h2o.ezfio 2000 -76.1255113765945 -76.12588757
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run_FCI h2o.ezfio 2000 -76.1247512890078 -76.1258973417948
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}
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@ -48,6 +48,6 @@ function run_FCI() {
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@test "FCI H2O VDZ pseudo" {
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qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
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run_FCI h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
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run_FCI h2o_pseudo.ezfio 2000 -17.0399259074535 -17.0400550838545
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}
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