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GTH PP data set for Ru with LDA (PADE) corrected and for BP86 added

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svn-origin-rev: 2288
This commit is contained in:
Matthias Krack 2004-04-13 19:17:46 +00:00
parent 661af5cdbe
commit 80deac260f
1 changed files with 22 additions and 11 deletions
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33
tests/QS/POTENTIAL
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@ -617,6 +617,17 @@ Zr GTH-BP-q12
0.57923104 2 0.03180631 0.27415481
-0.31086233
#
Ru GTH-BP-q16
3 6 7
0.43000000 2 14.95348689 -0.02426473
3
0.35723814 2 -1.36117090 5.92761103
-7.65251293
0.36153743 2 -4.67111662 4.55280703
-5.38695393
0.47093469 2 0.51873585 -2.29176040
2.59861204
#
Cs GTH-BP-q1
1
1.20000000 0
@ -1340,14 +1351,14 @@ Tc GTH-PADE-q7
#
Ru GTH-PADE-q16
3 6 7
0.43000000 2 6.78334301 -2.82156435
0.43000000 2 13.58257130 0.59622675
3
0.23670100 2 14.22994587 -4.75266850
12.27133730
0.25740571 2 4.84077984 -2.42467730
5.73783374
0.58946164 2 0.41983437 0.18382515
-0.41687626
0.36408374 2 4.48063220 2.04055059
-5.26867898
0.36405317 2 -0.32037214 1.29296495
-3.05971352
0.49585036 2 -1.59787017 -0.51393501
1.16549505
#
Ru GTH-PADE-q8
1 0 7
@ -2179,7 +2190,6 @@ Zr GTH-PBE-q12
0.58124504 2 0.02781064 0.27686186
-0.31393184
#
#
################################################################################
#
# OLYP functional
@ -2187,9 +2197,9 @@ Zr GTH-PBE-q12
################################################################################
#
H GTH-OLYP-q1
1
0.20000000 2 -4.16025705 0.71696182
0
1
0.20000000 2 -4.16025705 0.71696182
0
#
O GTH-OLYP-q6
2 4
@ -2197,3 +2207,4 @@ O GTH-OLYP-q6
2
0.22079018 1 18.31443918
0.22008988 0
#