From cbc33201a27d86a1d139ad6fba739a33d0decc3b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 25 Oct 2020 13:45:34 +0100 Subject: [PATCH] Test files --- src/fci/40.fci.bats | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 28faa758..f86c7488 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -59,7 +59,7 @@ function run_stoch() { @test "HCO" { # 12.2868s qp set_file hco.ezfio - run -113.389298880564 3.e-4 100000 + run -113.390292448857 3.e-4 100000 } @test "H2O2" { # 12.9214s @@ -175,7 +175,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file cu_nh3_4_2plus.ezfio qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]" - run -1862.98614665139 3.e-04 100000 + run -1862.97568806589 3.e-04 100000 } @test "HCN" { # 20.3273s