diff --git a/tests/QS/BASIS_SET b/tests/QS/BASIS_SET index 8604d26547..1ea41e6805 100644 --- a/tests/QS/BASIS_SET +++ b/tests/QS/BASIS_SET @@ -3428,6 +3428,22 @@ K DZVP-GTH-BLYP-CONFINED 3 2 2 1 1 0.0741000000 1.0000000000 # +# Titanium +# +# Z(nuc) = 22 +# Z(eff) = 12 +# E(ref) = -57.936907 a.u. +# +Ti DZV-GTH-BLYP + 1 + 3 0 2 6 3 2 2 + 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049 + 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460 + 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080 + 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556 + 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912 + 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496 +# ################################################################################ # # DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew- diff --git a/tests/QS/POTENTIAL b/tests/QS/POTENTIAL index e0ba0caff0..b2509b863d 100644 --- a/tests/QS/POTENTIAL +++ b/tests/QS/POTENTIAL @@ -686,6 +686,17 @@ K GTH-BLYP 0.29729510 2 9.62671068 -3.90715080 4.62300317 # +Ti GTH-BLYP + 8 12 2 + 4 6 2 + 0.38000000 2 8.71144218 -0.70028677 + 3 + 0.33777078 2 2.57526386 3.69297065 + -4.76760461 + 0.24253135 2 -4.63054123 8.87087502 + -10.49616087 + 0.24331694 1 -9.40665268 +# ################################################################################ # # Pseudopotentials of Goedecker, Teter and Hutter (GTH)