diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index d6d63ff3..645e7549 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -46,7 +46,7 @@ function run() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.212729100021 1.e-5 + run -100.214185815312 1.e-5 } @test "H2O" { # 11.3727s @@ -64,7 +64,7 @@ function run() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0083256834896 1.e-5 + run -26.0126370436611 1.e-5 } @test "H2S" { # 13.6745s @@ -114,21 +114,21 @@ function run() { [[ -n $TRAVIS ]] && skip qp set_file so2.ezfio qp set_mo_class --core="[1-8]" --act="[9-87]" - run -41.5746938811597 1.e-5 + run -41.5746738713298 5.e-5 } @test "C2H2" { # 17.6827s [[ -n $TRAVIS ]] && skip qp set_file c2h2.ezfio qp set_mo_class --act="[1-30]" --del="[31-36]" - run -12.365788387909 1.e-5 + run -12.3671467643742 1.e-5 } @test "N2" { # 18.0198s [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.316843972685 1.e-5 + run -109.291382745482 1.e-5 } @test "N2H4" { # 18.5006s @@ -142,14 +142,14 @@ function run() { [[ -n $TRAVIS ]] && skip qp set_file co2.ezfio qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" - run -187.968860407394 1.e-5 + run -187.969721107603 1.e-5 } @test "F2" { # 21.331s [[ -n $TRAVIS ]] && skip qp set_file f2.ezfio qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]" - run -199.068219028883 1.e-5 + run -199.068518708366 1.e-5 } @test "[Cu(NH3)4]2+" { # 25.0417s @@ -163,6 +163,6 @@ function run() { [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0806630964871 1.e-5 + run -93.0779744802522 1.e-5 }