From 9147569122a6fb182be4074a8eb97251e11104f7 Mon Sep 17 00:00:00 2001
From: TApplencourt <tapplencourt@gmail.com>
Date: Fri, 15 Jan 2016 10:56:34 +0100
Subject: [PATCH] Chance qp.bats for new basis set usage

---
 tests/bats/qp.bats | 11 +++--------
 1 file changed, 3 insertions(+), 8 deletions(-)

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