diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats index d683ecf5..4c9dd999 100644 --- a/tests/bats/qp.bats +++ b/tests/bats/qp.bats @@ -129,24 +129,19 @@ function run_FCI() { - - @test "init H2O VDZ pseudo" { - run_init h2o.xyz "-p -b vdz" h2o_pseudo.ezfio + run_init h2o.xyz "-b 6-31g -p" h2o_pseudo.ezfio } @test "SCF H2O VDZ pseudo" { - run_HF h2o_pseudo.ezfio -16.94878419417625 + run_HF h2o_pseudo.ezfio -16.83640423847896 } @test "FCI H2O VDZ pseudo" { - run_FCI h2o_pseudo.ezfio 2000 -17.1593408979096 -17.1699581040506 + run_FCI h2o_pseudo.ezfio 2000 -16.9735668007886 -16.9746915941369 } - - - @test "gamess convert HBO.out" { cp ${QP_ROOT}/tests/input/HBO.out . qp_convert_output_to_ezfio.py HBO.out