From 1f8caed9408e48a4ebcb0ac812557f2db7ec72fc Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Tue, 10 Jun 2014 17:44:59 +0000 Subject: [PATCH] HvD: The nosegment keyword on the basis set has been eliminated from the code. --- QA/tests/small_intchk/small_intchk.nw | 205 -------------------------- 1 file changed, 205 deletions(-) diff --git a/QA/tests/small_intchk/small_intchk.nw b/QA/tests/small_intchk/small_intchk.nw index 8cfac1cf34..ab7b3b194d 100644 --- a/QA/tests/small_intchk/small_intchk.nw +++ b/QA/tests/small_intchk/small_intchk.nw @@ -98,54 +98,6 @@ H P 0.6401216923D+00 1.0 end -basis "nsp_cart_gc" nosegment cartesian -C S - 0.1675097360D+02 0.56376 -0.14469 - 0.2888377460D+01 0.69771 -0.31014 - 0.6904575040D+00 -0.27058 0.37936 -C S - 0.1813976910D+00 1.0 -C P - 0.1675097360D+02 0.01728 0.56124 - 0.2888377460D+01 0.12274 0.14810 - 0.6904575040D+00 0.46512 0.02086 -C P - 0.1813976910D+00 1.0 -C D - 0.8000000000D+00 0.60130 -0.59826 - 0.41 -4.46009 2.22179 -C F - 0.1000000000D+01 1.0 -C G - 0.610000000 1.0 -O S - 0.1842936330D+02 0.74080 -0.22131 - 0.4047420810D+01 0.32649 -0.18875 - 0.1093836980D+01 -0.01862 -0.32132 -O S - 0.2906290230D+00 1.0 -O P - 0.1842936330D+02 0.03817 0.40991 - 0.4047420810D+01 0.19664 0.18120 - 0.1093836980D+01 0.44177 0.03455 -O P - 0.2906290230D+00 1.0 -O D - 0.8000000000D+00 0.01199 0.69309 - 0.42 0.17729 0.05585 -O F - 0.1100000000D+01 1.0 -O G - 0.620000000 1.0 -H S - 0.1873113696D+02 0.01273 0.02297 - 0.2825394365D+01 0.09086 -0.00804 - 0.6401216923D+00 0.37128 1.35954 -H S - 0.1612777588D+00 1.0 -H P - 0.6401216923D+00 1.0 -end basis "nsp_sph_ngc" segment spherical C S @@ -197,163 +149,6 @@ H P end -basis "nsp_sph_gc" nosegment spherical -C S - 0.1675097360D+02 0.56376 -0.14469 - 0.2888377460D+01 0.69771 -0.31014 - 0.6904575040D+00 -0.27058 0.37936 -C S - 0.1813976910D+00 1.0 -C P - 0.1675097360D+02 0.01728 0.56124 - 0.2888377460D+01 0.12274 0.14810 - 0.6904575040D+00 0.46512 0.02086 -C P - 0.1813976910D+00 1.0 -C D - 0.8000000000D+00 0.60130 -0.59826 - 0.41 -4.46009 2.22179 -C F - 0.1000000000D+01 1.0 -C G - 0.610000000 1.0 -O S - 0.1842936330D+02 0.74080 -0.22131 - 0.4047420810D+01 0.32649 -0.18875 - 0.1093836980D+01 -0.01862 -0.32132 -O S - 0.2906290230D+00 1.0 -O P - 0.1842936330D+02 0.03817 0.40991 - 0.4047420810D+01 0.19664 0.18120 - 0.1093836980D+01 0.44177 0.03455 -O P - 0.2906290230D+00 1.0 -O D - 0.8000000000D+00 0.01199 0.69309 - 0.42 0.17729 0.05585 -O F - 0.1100000000D+01 1.0 -O G - 0.620000000 1.0 -H S - 0.1873113696D+02 0.01273 0.02297 - 0.2825394365D+01 0.09086 -0.00804 - 0.6401216923D+00 0.37128 1.35954 -H S - 0.1612777588D+00 1.0 -H P - 0.6401216923D+00 1.0 -end - -basis "sp_cart_ngc" nosegment cartesian -C SP - 0.1675097360D+02 0.56376 0.01728 - 0.2888377460D+01 0.69771 0.12274 - 0.6904575040D+00 -0.27058 0.46512 -C SP - 0.1675097360D+02 -0.14469 0.56124 - 0.2888377460D+01 -0.31014 0.14810 - 0.6904575040D+00 0.37936 0.02086 -C SP - 0.1813976910D+00 1.0 1.0 -C D - 0.8000000000D+00 0.60130 - 0.41 -4.46009 -C D - 0.8000000000D+00 -0.59826 - 0.41 2.22179 -C F - 0.1000000000D+01 1.0 -C G - 0.610000000 1.0 -O SP - 0.1842936330D+02 0.74080 0.03817 - 0.4047420810D+01 0.32649 0.19664 - 0.1093836980D+01 -0.01862 0.44177 -O SP - 0.1842936330D+02 -0.22131 0.40991 - 0.4047420810D+01 -0.18875 0.18120 - 0.1093836980D+01 -0.32132 0.03455 -O SP - 0.2906290230D+00 1.0 1.0 -O D - 0.8000000000D+00 0.01199 - 0.42 0.17729 -O D - 0.8000000000D+00 0.69309 - 0.42 0.05585 -O F - 0.1100000000D+01 1.0 -O G - 0.620000000 1.0 -H S - 0.1873113696D+02 0.01273 - 0.2825394365D+01 0.09086 - 0.6401216923D+00 0.37128 -H S - 0.1873113696D+02 0.02297 - 0.2825394365D+01 -0.00804 - 0.6401216923D+00 1.35954 -H S - 0.1612777588D+00 1.0 -H P - 0.6401216923D+00 1.0 -end -basis "sp_sph_ngc" nosegment spherical -C SP - 0.1675097360D+02 0.56376 0.01728 - 0.2888377460D+01 0.69771 0.12274 - 0.6904575040D+00 -0.27058 0.46512 -C SP - 0.1675097360D+02 -0.14469 0.56124 - 0.2888377460D+01 -0.31014 0.14810 - 0.6904575040D+00 0.37936 0.02086 -C SP - 0.1813976910D+00 1.0 1.0 -C D - 0.8000000000D+00 0.60130 - 0.41 -4.46009 -C D - 0.8000000000D+00 -0.59826 - 0.41 2.22179 -C F - 0.1000000000D+01 1.0 -C G - 0.610000000 1.0 -O SP - 0.1842936330D+02 0.74080 0.03817 - 0.4047420810D+01 0.32649 0.19664 - 0.1093836980D+01 -0.01862 0.44177 -O SP - 0.1842936330D+02 -0.22131 0.40991 - 0.4047420810D+01 -0.18875 0.18120 - 0.1093836980D+01 -0.32132 0.03455 -O SP - 0.2906290230D+00 1.0 1.0 -O D - 0.8000000000D+00 0.01199 - 0.42 0.17729 -O D - 0.8000000000D+00 0.69309 - 0.42 0.05585 -O F - 0.1100000000D+01 1.0 -O G - 0.620000000 1.0 -H S - 0.1873113696D+02 0.01273 - 0.2825394365D+01 0.09086 - 0.6401216923D+00 0.37128 -H S - 0.1873113696D+02 0.02297 - 0.2825394365D+01 -0.00804 - 0.6401216923D+00 1.35954 -H S - 0.1612777588D+00 1.0 -H P - 0.6401216923D+00 1.0 -end geometry C 0.00000000 0.00000000 -0.49605616