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more basis sets for PBE

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svn-origin-rev: 1599
This commit is contained in:
Matthias Krack 2003-09-12 15:44:15 +00:00
parent 28a914911d
commit 3d86aee591
1 changed files with 112 additions and 2 deletions
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114
tests/QS/BASIS_SET
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@ -3421,6 +3421,12 @@ K DZVP-GTH-BLYP-CONFINED
#
################################################################################
#
# Hydrogen
#
# Z(nuc) = 1
# Z(eff) = 1
# E(ref) = -0.387060 a.u. (DZV)
#
H DZV-GTH-PBE
1
1 0 0 4 2
@ -3439,9 +3445,47 @@ H DZVP-GTH-PBE
2 1 1 1 1
0.7000000000 1.0000000000
#
# Carbon
#
# Z(nuc) = 6
# Z(eff) = 4
# E(ref) = -5.357012 a.u. (DZV)
#
C DZVP-GTH-PBE
2
2 0 1 4 2 2
4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000
1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000
0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000
0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
# Nitrogen
#
# Z(nuc) = 7
# Z(eff) = 5
# E(ref) = -9.642007 a.u. (DZV)
#
N DZVP-GTH-PBE
2
2 0 1 4 2 2
6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000
1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000
0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000
0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
# Oxygen
#
# Z(nuc) = 8
# Z(eff) = 6
# E(ref) = -15.773873 a.u. (DZV)
#
O DZVP-GTH-PBE
2
1 0 1 4 2 2
2 0 1 4 2 2
8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000
2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000
0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000
@ -3449,6 +3493,12 @@ O DZVP-GTH-PBE
3 2 2 1 1
0.8000000000 1.0000000000
#
# Magnesium
#
# Z(nuc) = 12
# Z(eff) = 10
# E(ref) = -63.225154 a.u. (DZV)
#
Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE
2
2 0 1 6 3 3
@ -3461,6 +3511,28 @@ Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE
3 2 2 1 1
0.1870000000 1.0000000000
#
# all radii fixed to 0.18
#
# Z(nuc) = 12
# Z(eff) = 10
# E(ref) = -62.588650 a.u. (DZV)
#
Mg DZV-GTH-PBE-q10-soft
2
2 0 1 6 3 3
18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000
8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000
3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000
1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000
0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000
0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
# Z(nuc) = 12
# Z(eff) = 2
# E(ref) = -0.826790 a.u. (DZV)
#
Mg DZVP-GTH-PBE-q2
2
3 0 0 4 2
@ -3471,9 +3543,31 @@ Mg DZVP-GTH-PBE-q2
3 1 1 1 1
0.2000000000 1.0000000000
#
# Silicon
#
# Z(nuc) = 14
# Z(eff) = 4
# E(ref) = -3.739451 a.u. (DZV)
#
Si DZVP-GTH-PBE
2
3 0 1 4 2 2
1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000
0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000
0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000
0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
# Phosphorus
#
# Z(nuc) = 15
# Z(eff) = 5
# E(ref) = -6.396285 a.u. (DZV)
#
P DZVP-GTH-PBE
2
1 0 1 4 2 2
3 0 1 4 2 2
1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000
0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000
0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000
@ -3481,4 +3575,20 @@ P DZVP-GTH-PBE
3 2 2 1 1
0.5500000000 1.0000000000
#
# Sulfur
#
# Z(nuc) = 16
# Z(eff) = 6
# E(ref) = -10.064918 a.u. (DZV)
#
S DZVP-GTH-PBE
2
3 0 1 4 2 2
1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000
1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000
0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000
0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000
3 2 2 1 1
0.6500000000 1.0000000000
#
################################################################################