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First-row transition metal basis sets added for GTH PPs

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svn-origin-rev: 1183
This commit is contained in:
Matthias Krack 2003-03-18 17:18:04 +00:00
parent d37f906653
commit 6bd357e55e
1 changed files with 244 additions and 16 deletions
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tests/QS/BASIS_SET
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@ -3,6 +3,8 @@
# Basis set data base file for Quickstep
#
# History: - Creation (12.12.1999, Matthias Krack)
# - GTH PP basis sets for first-row transition metals added
# (18.03.03,MK)
#
################################################################################
#
@ -2647,25 +2649,251 @@ K DZVP-GTH-PADE-CONFINED
3 2 2 1 1
0.0741000000 1.0000000000
#
Ti DZVP-GTH-PADE
1
3 0 2 6 3 2 2
7.8662560704 -0.0142007053 0.0051486093 -0.0362060729 -0.1058111861 0.0705338479 0.0536511012 -0.0316785479
3.8950660213 -0.4494837967 0.1327129598 -0.1093519556 0.1048087827 -0.0380542542 0.1933632774 -0.1267950096
1.5117853156 0.6143981292 -0.2143014603 0.1073305772 0.5160204482 -0.7589437968 0.3290345827 -0.2122565017
0.5932516192 0.6730966950 -0.4565151915 1.5242004396 0.4704168366 0.1735777738 0.3780068159 -0.2097541855
0.2029489986 0.0494956668 0.2060441025 -2.7080301538 0.0790813560 0.9310437083 0.3303452202 0.2356257883
0.0570083604 -0.0007722942 0.9803815084 1.4565282841 -0.0040175322 -0.0182602594 0.1067632650 0.8133941664
# Scandium
#
Ti DZVP-GTH-PADE-CONFINED
# Z(nuc) = 21
# Z(eff) = 11
# E(ref) = -46.447044 a.u.
#
Sc DZV-GTH-PADE
1
3 0 2 6 3 2 2
7.9054508950 -0.0089866342 0.0033403228 -0.0563272929 -0.1044805862 0.0237255713 0.0524477349 -0.0208282688
3.9606136239 -0.4508141066 0.1442719748 -0.0170834144 0.0963354612 -0.1441169328 0.1891993776 -0.0904000412
1.5621587965 0.5637837175 -0.2125114543 -0.2074556660 0.4935065359 0.8023959724 0.3209566467 -0.1191689233
0.6278375325 0.6987976039 -0.4744456374 2.0921956085 0.4799614577 -1.6151886419 0.3684022594 -0.2436747742
0.2253690150 0.0716873095 0.0753192189 -3.2814025399 0.0995748325 1.2334316424 0.3365998900 0.0009608049
0.0725661163 -0.0018693598 1.0806476083 1.7066946021 -0.0043939777 0.3629275669 0.1049021142 0.9691386629
7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865
3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932
1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137
0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705
0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309
0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523
#
# Titanium
#
# Z(nuc) = 22
# Z(eff) = 12
# E(ref) = -57.906922 a.u.
#
Ti DZV-GTH-PADE
1
3 0 2 6 3 2 2
7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505
3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119
1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864
0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935
0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943
0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640
#
# r(cov) = 2.494 a.u.
# E(ref) = -57.768017 a.u.
#
Ti DZV-GTH-PADE-CONFINED
1
3 0 2 6 3 2 2
7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688
3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412
1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233
0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742
0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049
0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629
#
# Vanadium
#
# Z(nuc) = 23
# Z(eff) = 13
# E(ref) = -71.188765 a.u.
#
V DZV-GTH-PADE
1
3 0 2 6 3 2 2
7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262
4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040
1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101
0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208
0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397
0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584
#
# Chromium
#
# Z(nuc) = 24
# Z(eff) = 14
# E(ref) = -86.421763 a.u.
#
Cr DZV-GTH-PADE
1
3 0 2 6 3 2 2
8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735
4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574
1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508
0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055
0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382
0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944
#
# Manganese
#
# Z(nuc) = 25
# Z(eff) = 15
# E(ref) = -103.693822 a.u.
#
Mn DZV-GTH-PADE
1
3 0 2 6 3 2 2
8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197
4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441
1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521
0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142
0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497
0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336
#
# Iron
#
# Z(nuc) = 26
# Z(eff) = 16
# E(ref) = -123.167637 a.u.
#
Fe DZV-GTH-PADE
1
3 0 2 6 3 2 2
8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973
4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896
1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670
0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890
0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614
0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056
#
#
# Cobalt
#
# Z(nuc) = 27
# Z(eff) = 17
# E(ref) = -145.074726 a.u.
#
Co DZV-GTH-PADE
1
3 0 2 6 3 2 2
8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329
4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934
1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695
0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534
0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030
0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940
#
# Nickel
#
# Z(nuc) = 28
# Z(eff) = 18
# E(ref) = -169.014868 a.u.
#
Ni DZV-GTH-PADE-q18 DZV-GTH-PADE
1
3 0 2 6 3 2 2
9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181
4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339
2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868
0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351
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
#
# Z(nuc) = 28
# Z(eff) = 10
# E(ref) = -36.954230 a.u.
#
Ni DZV-GTH-PADE-q10
1
3 0 2 6 2 2 2
5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062
2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369
1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016
0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516
0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785
0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041
#
# Copper
#
# Z(nuc) = 29
# Z(eff) = 11
# E(ref) = -47.922396 a.u.
#
Cu DZV-GTH-PADE
1
3 0 2 6 2 2 2
5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492
2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062
1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917
0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212
0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905
0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979
#
# Zinc
#
# Z(nuc) = 30
# Z(eff) = 12
# E(ref) = -60.408339 a.u.
#
Zn DZV-GTH-PADE
1
3 0 2 6 2 2 2
6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361
3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057
1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087
0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612
0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382
0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633
#
# r(cov) = 2.362 a.u.
# E(ref) = -60.299849 a.u.
#
Zn DZV-GTH-PADE-CONFINED
1
3 0 2 6 2 2 2
6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104
3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901
1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277
0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487
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
#
# Platinum
#
# Z(nuc) = 78
# Z(eff) = 18
# E(ref) = -120.876931 a.u.
#
Pt SZV-GTH-PADE
1
5 0 2 5 2 1 1
3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127
1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179
0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585
0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987
0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014
#
Pt DZV-GTH-PADE
1
5 0 2 5 3 2 2
3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000
1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000
0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000
0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000
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.
#
Pt SZV-GTH-PADE-CONFINED
1
5 0 2 5 2 1 1
3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963
1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083
0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523
0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550
0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184
#
Pt DZV-GTH-PADE-CONFINED
1
5 0 2 5 3 2 2
3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000
1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000
0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000
0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000
0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000
#
################################################################################
#