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Many SZV basis set for OT, basis sets for PBE and some TM basis sets added

Browse source 
in order to have more fun with CP2K


svn-origin-rev: 1593
This commit is contained in:
Matthias Krack 2003-09-11 08:07:54 +00:00
parent 0734e7b57c
commit 8dea668e9b
1 changed files with 289 additions and 4 deletions
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293
tests/QS/BASIS_SET
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@ -5,6 +5,8 @@
# History: - Creation (12.12.1999, Matthias Krack)
# - GTH PP basis sets for first-row transition metals added
# (18.03.03,MK)
# - GTH PP basis sets for PBE added
# (08.09.03,MK)
#
################################################################################
#
@ -2347,6 +2349,14 @@ Ar 6-31G*
#
################################################################################
#
H SZV-GTH-PADE
1
1 0 0 4 1
8.3744350009 -0.0238943732
1.8058681460 -0.1397943259
0.4852531032 -0.2530970874
0.1658235797 -0.6955307423
#
H DZV-GTH-PADE
1
1 0 0 4 2
@ -2451,6 +2461,14 @@ B DZVP-GTH-PADE
3 2 2 1 1
0.4000000000 1.0000000000
#
C SZV-GTH-PADE
1
2 0 1 4 1 1
4.3362505404 0.1490793580 -0.0878122158
1.2881820646 -0.0292634544 -0.2775568334
0.4037764944 -0.6882043984 -0.4712287175
0.1187878168 -0.3964423560 -0.4058040746
#
C DZVP-GTH-PADE
2
2 0 1 4 2 2
@ -2471,6 +2489,14 @@ C DZVP-GTH-PADE-CONFINED
3 2 2 1 1
0.6000000000 1.0000000000
#
N SZV-GTH-PADE
1
2 0 1 4 1 1
6.1527081270 0.1506293354 -0.0950596846
1.8236453987 -0.0360069142 -0.2918844594
0.5676671941 -0.6942003416 -0.4739047963
0.1628232875 -0.3878973877 -0.3893444095
#
N DZVP-GTH-PADE
2
2 0 1 4 2 2
@ -2481,6 +2507,14 @@ N DZVP-GTH-PADE
3 2 2 1 1
0.7000000000 1.0000000000
#
O SZV-GTH-PADE
1
2 0 1 4 1 1
8.3044042305 0.1510163077 -0.0995678047
2.4579452461 -0.0393193874 -0.3011430914
0.7597363524 -0.6971729792 -0.4750852730
0.2136387585 -0.3841125601 -0.3798775565
#
O DZVP-GTH-PADE
2
2 0 1 4 2 2
@ -2501,6 +2535,14 @@ O DZVP-GTH-PADE-CONFINED
3 2 2 1 1
0.8000000000 1.0000000000
#
F SZV-GTH-PADE
1
2 0 1 4 1 1
10.7079864789 0.1525178335 -0.1028649155
3.1757211287 -0.0450362306 -0.3085266108
0.9750975998 -0.6987425203 -0.4757649137
0.2701247513 -0.3801470840 -0.3724955108
#
F DZVP-GTH-PADE
2
2 0 1 4 2 2
@ -2511,6 +2553,14 @@ F DZVP-GTH-PADE
3 2 2 1 1
1.0000000000 1.0000000000
#
Ne SZV-GTH-PADE
1
2 0 1 4 1 1
13.7594457910 0.1483426269 -0.1044040672
4.0425314051 -0.0356303947 -0.3108896070
1.2355194419 -0.7010725739 -0.4760215931
0.3367033579 -0.3841124763 -0.3721573833
#
Ne DZVP-GTH-PADE
2
2 0 1 4 2 2
@ -2521,6 +2571,16 @@ Ne DZVP-GTH-PADE
3 2 2 1 1
1.2000000000 1.0000000000
#
Na SZV-GTH-PADE
1
2 0 1 6 2 1
17.6699685720 -0.1362341108 0.0270952595 0.0791962955
6.9071803380 -0.0645881804 0.0098743015 0.2184099565
2.6099085380 0.3866064317 -0.0737148250 0.3764868181
0.9649711690 0.5971408467 -0.2186736173 0.3922334703
0.3400394180 0.1756759463 -0.0301109343 0.1808450956
0.0432486776 -0.0017104609 1.0388873735 0.0057698929
#
Na DZVP-GTH-PADE
2
2 0 1 6 3 3
@ -2533,7 +2593,7 @@ Na DZVP-GTH-PADE
3 2 2 1 1
0.1169000000 1.0000000000
#
Mg DZVP-GTH-PADE
Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE
2
2 0 1 6 3 3
28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000
@ -2545,6 +2605,16 @@ Mg DZVP-GTH-PADE
3 2 2 1 1
0.1870000000 1.0000000000
#
Mg DZVP-GTH-PADE-q2
2
3 0 0 4 2
2.9198644211 -0.0025733539 0.0000000000
0.8049484892 0.2058124895 0.0000000000
0.1126554966 -0.6457766724 0.0000000000
0.0413625487 -0.4747074468 1.0000000000
3 1 1 1 1
0.2000000000 1.0000000000
#
Al DZVP-GTH-PADE
2
3 0 1 4 2 2
@ -2565,6 +2635,14 @@ Al DZVP-GTH-PADE-CONFINED
3 2 2 1 1
0.3000000000 1.0000000000
#
Si SZV-GTH-PADE
1
3 0 1 4 1 1
1.2032422345 0.3290350445 0.0474539126
0.4688409786 -0.2533118323 -0.2594473573
0.1679863234 -0.7870946277 -0.5440929303
0.0575619526 -0.1909898479 -0.3624010364
#
Si DZVP-GTH-PADE
2
3 0 1 4 2 2
@ -2585,6 +2663,14 @@ Si DZVP-GTH-PADE-CONFINED
3 2 2 1 1
0.4500000000 1.0000000000
#
P SZV-GTH-PADE
1
3 0 1 4 1 1
1.4961048190 0.3653028603 0.0816119465
0.7168717560 -0.2125795312 -0.2627452850
0.2411410649 -0.8136062969 -0.5627188034
0.0803403985 -0.2362293752 -0.3691372243
#
P DZVP-GTH-PADE
2
3 0 1 4 2 2
@ -2595,6 +2681,14 @@ P DZVP-GTH-PADE
3 2 2 1 1
0.5500000000 1.0000000000
#
S SZV-GTH-PADE
1
3 0 1 4 1 1
1.8379557070 0.3832201009 0.1221451195
1.0358088377 -0.1682229539 -0.2752006797
0.3298020165 -0.8258487331 -0.5729080701
0.1073546335 -0.2832847829 -0.3825524954
#
S DZVP-GTH-PADE
2
3 0 1 4 2 2
@ -2779,7 +2873,27 @@ Co DZV-GTH-PADE
#
# Z(nuc) = 28
# Z(eff) = 18
# E(ref) = -169.014868 a.u.
# E(ref) = -169.014868 a.u. (DZV)
#
Ni SZV-GTH-PADE-q18 SZV-GTH-PADE
1
3 0 2 6 2 1 1
9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104
4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964
2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353
0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539
0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814
0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775
#
Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED
1
3 0 2 6 2 1 1
9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528
4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452
2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726
0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363
0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216
0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500
#
Ni DZV-GTH-PADE-q18 DZV-GTH-PADE
1
@ -2791,6 +2905,16 @@ Ni DZV-GTH-PADE-q18 DZV-GTH-PADE
0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148
0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274
#
Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED
1
3 0 2 6 3 2 2
9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456
4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085
2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476
0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312
0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551
0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821
#
# Z(nuc) = 28
# Z(eff) = 10
# E(ref) = -36.954230 a.u.
@ -2850,11 +2974,103 @@ Zn DZV-GTH-PADE-CONFINED
0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078
0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665
#
# Yttrium
#
# Z(nuc) = 39
# Z(eff) = 11
# E(ref) = -38.220903 a.u. (DZV)
#
Y SZV-GTH-PADE
1
4 0 2 6 2 1 1
7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813
2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216
1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520
0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103
0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916
0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351
#
Y SZV-GTH-PADE-CONFINED
1
4 0 2 6 2 1 1
7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321
2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144
1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704
0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238
0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487
0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548
#
Y DZV-GTH-PADE
1
4 0 2 6 3 2 2
7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000
2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000
1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000
0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000
0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000
0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000
#
Y DZV-GTH-PADE-CONFINED
1
4 0 2 6 3 2 2
7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000
2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000
1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000
0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000
0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000
0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000
#
# Zirconium
#
# Z(nuc) = 40
# Z(eff) = 12
# E(ref) = -46.893180 a.u. (DZV)
#
Zr SZV-GTH-PADE
1
4 0 2 6 2 1 1
7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635
2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576
1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769
0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229
0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932
0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319
#
Zr SZV-GTH-PADE-CONFINED
1
4 0 2 6 2 1 1
7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744
2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657
1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968
0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546
0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602
0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227
#
Zr DZV-GTH-PADE
1
4 0 2 6 3 2 2
7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000
2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000
1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000
0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000
0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000
0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000
#
Zr DZV-GTH-PADE-CONFINED
1
4 0 2 6 3 2 2
7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000
2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000
1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000
0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000
0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000
0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000
#
# Platinum
#
# Z(nuc) = 78
# Z(eff) = 18
# E(ref) = -120.876931 a.u.
# E(ref) = -120.876931 a.u. (DZV)
#
Pt SZV-GTH-PADE
1
@ -2875,7 +3091,7 @@ Pt DZV-GTH-PADE
0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000
#
# r(cov) = 2.457 a.u.
# E(ref) = -120.704482 a.u.
# E(ref) = -120.704482 a.u. (DZV)
#
Pt SZV-GTH-PADE-CONFINED
1
@ -3197,3 +3413,72 @@ K DZVP-GTH-BLYP-CONFINED
0.0741000000 1.0000000000
#
################################################################################
#
# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew-
# Burke-Ernzerhof, 1996) exchange-correlation functional
#
# Shared exponents (family basis sets)
#
################################################################################
#
H DZV-GTH-PBE
1
1 0 0 4 2
8.4486934208 -0.0290463773 0.0000000000
1.8581649215 -0.1327955318 0.0000000000
0.5076108225 -0.4061407363 0.0000000000
0.1673904511 -0.5490803703 1.0000000000
#
H DZVP-GTH-PBE
2
1 0 0 4 2
8.4486934208 -0.0290463773 0.0000000000
1.8581649215 -0.1327955318 0.0000000000
0.5076108225 -0.4061407363 0.0000000000
0.1673904511 -0.5490803703 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
O DZVP-GTH-PBE
2
1 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
0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE
2
2 0 1 6 3 3
28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000
11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000
4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000
1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000
0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000
0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
Mg DZVP-GTH-PBE-q2
2
3 0 0 4 2
1.4682667137 0.0219081251 0.0000000000
0.6661420794 0.1894369669 0.0000000000
0.1116164481 -0.6758108328 0.0000000000
0.0398960535 -0.4565650195 1.0000000000
3 1 1 1 1
0.2000000000 1.0000000000
#
P DZVP-GTH-PBE
2
1 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
0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
################################################################################