diff --git a/src/cis/20.cis.bats b/src/cis/20.cis.bats index 8a8665d0..81d2f88e 100644 --- a/src/cis/20.cis.bats +++ b/src/cis/20.cis.bats @@ -63,7 +63,7 @@ function run() { } @test "SO" { - run so.ezfio -25.7502241401925 -25.5862791897799 -25.5829342971276 + run so.ezfio -25.7502263243068 -25.5862810638724 -25.5829361589673 } @test "CH4" { diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index 9fcfd4f0..099513be 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -3,7 +3,7 @@ source $QP_ROOT/tests/bats/common.bats.sh function run() { - thresh=1.e-6 + thresh=1.e-5 test_exe cisd || skip qp_edit -c $1 ezfio set_file $1 @@ -29,7 +29,7 @@ function run() { @test "[Cu(NH3)4]2+" { qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]" - run cu_nh3_4_2plus.ezfio -1862.98686836443 -1862.68820041268 + run cu_nh3_4_2plus.ezfio -1862.9868140855440 -1862.9868140855440 } @test "C2H2" {