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Ti for BLYP added

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svn-origin-rev: 1619
This commit is contained in:
Matthias Krack 2003-09-18 09:09:26 +00:00
parent 2c0e9014ca
commit 0f28fefa03
2 changed files with 27 additions and 0 deletions
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16
tests/QS/BASIS_SET
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@ -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-

11
tests/QS/POTENTIAL
View file

@ -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)