diff --git a/tests/bats/mrcepa0.bats b/tests/bats/mrcepa0.bats index 03122387..271e5a54 100644 --- a/tests/bats/mrcepa0.bats +++ b/tests/bats/mrcepa0.bats @@ -19,7 +19,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set_file TMP energy="$(ezfio get mrcepa0 energy_pt2)" rm -rf TMP - eq $energy -76.2379929298452 1.e-4 + eq $energy -76.2382975461183 1.e-4 } @@ -39,7 +39,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set_file TMP energy="$(ezfio get mrcepa0 energy_pt2)" rm -rf TMP - eq $energy -76.2379517543157 1.e-4 + eq $energy -76.2382468380776 1.e-4 } #@test "MRCC-stoch H2O cc-pVDZ" { @@ -76,7 +76,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set_file TMP energy="$(ezfio get mrcepa0 energy_pt2)" rm -rf TMP - eq $energy -76.2359960472962 3.e-4 + eq $energy -76.2358860928235 3.e-4 } @test "MRCEPA0 H2O cc-pVDZ" { @@ -95,6 +95,6 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set_file TMP energy="$(ezfio get mrcepa0 energy_pt2)" rm -rf TMP - eq $energy -76.2407388142333 2.e-4 + eq $energy -76.2412031502384 2.e-4 }