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The test works for fci_tc_bi but not for tc_bi_ortho
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@ -14,7 +14,7 @@ function run_Ne() {
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qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
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eref=-128.77020441279302
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energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out)
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eq $energy $eref 1e-6
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eq $energy $eref 2e-4
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}
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@ -29,7 +29,7 @@ function run_C() {
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qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
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eref=-37.757536149952514
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energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out)
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eq $energy $eref 1e-6
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eq $energy $eref 2e-4
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}
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@ -43,7 +43,7 @@ function run_O() {
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qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
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eref=-74.908518517716161
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energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out)
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eq $energy $eref 1e-6
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eq $energy $eref 2e-4
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}
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