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174 lines
7.6 KiB
Text
174 lines
7.6 KiB
Text
# Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce?Lu)
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# Jun-Bo Lu, Xue-Lian Jiang, Han-Shi Hu, and Jun Li
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# J. Chem. Theory Comput. 2022, XXXX, XXX, XXX-XXX
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# Publication Date:December 13, 2022
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# https://doi.org/10.1021/acs.jctc.2c00922
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#4f-in-core pseudopotentials for whole lanthanide series (LnPP2):
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Ce GTH-PBE-q11
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3 6 2 0
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0.62652573827772 2 22.43896528617927 -0.88454453375520
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3
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0.40204035496898 3 -13.84295699173614 25.89297728766125 -13.28774026980494
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-55.07481599943416 34.30878620835715
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-27.20506663664564
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0.46579331194283 2 -10.35884030180917 8.32124824809325
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-9.84975568047683
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0.49330012751500 2 -6.36987878580623 5.35944660376883
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-6.07732015658242
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Pr GTH-PBE-q11
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3 6 2 0
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0.62477788242155 2 19.95280630344541 1.03676955139949
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3
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0.40482217682673 3 -13.63228275988418 27.37308202052961 -14.96149607634055
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-60.84476641012225 38.63049257396916
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-31.27475691735830
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0.47870705001064 2 -11.27571572741963 9.22324353308517
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-11.51197680688614
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0.57975645528729 2 -2.79442577444842 0.48162493024662
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-0.86017456081217
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Nd GTH-PBE-q11
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3 6 2 0
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0.61933963176926 2 21.14675949419883 0.75125748453823
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3
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0.40070080864509 3 -15.47798170649456 27.37310446536129 -14.96148437244166
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-60.85769659179424 38.63049404602430
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-31.31295346808131
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0.47334385535042 2 -11.63261295565759 9.22324754902775
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-11.56129097525040
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0.57484683887194 2 -2.88003387448259 0.48161923732268
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-0.85605853162228
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Pm GTH-PBE-q11
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3 6 2 0
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0.61110217793749 2 21.15317639024279 -1.14433021412037
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3
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0.37788785169424 3 -15.76167283731417 28.80357480302022 -14.87032403006330
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-61.36216186771620 38.39500636974166
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-30.45978588705161
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0.43992050763643 2 -11.58051637760840 9.47262853391491
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-11.21460453886178
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0.49195808893010 2 -6.22840036778586 5.21810938453100
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-5.91679325211247
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Sm GTH-PBE-q11
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3 6 2 0
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0.61003716136005 2 21.22178020814873 -2.00277075087855
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3
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0.36691828006705 3 -14.45205372849077 27.66153070462091 -14.54620471706703
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-59.37216482371677 37.55814024148444
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-29.81151454402365
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0.42436544863381 2 -10.97428474568506 9.19878255289948
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-10.88339050847236
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0.47520603457926 2 -5.46399644388633 4.54028518384925
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-5.14856312941891
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Eu GTH-PBE-q11
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3 6 2 0
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0.60527847718755 2 20.91820765726742 -2.04486871314886
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3
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0.36109616828254 3 -15.01914237103951 28.42778150882306 -14.98254535443778
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-61.09895664326973 38.68477112283330
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-30.70825772796752
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0.41926366627098 2 -11.16260907484848 9.20328860654992
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-10.90483518272057
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0.47216837744027 2 -5.51763265871105 4.48010283428132
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-5.08010702018985
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Gd GTH-PBE-q11
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3 6 2 0
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0.60061675230997 2 20.30498544527483 -2.08158737660420
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3
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0.35621939154886 3 -14.98361782113053 28.46475451409085 -14.90319138663175
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-60.99058492719582 38.47987797255789
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-30.54687117894343
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0.41582960094913 2 -10.91959789194127 8.80598982000496
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-10.43475408059690
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0.46862315878317 2 -5.42730907827141 4.39694453290303
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-4.98544205161389
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Tb GTH-PBE-q11
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3 6 2 0
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0.59752869380929 2 19.98168711066427 -2.21567975806934
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3
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0.35433550100799 3 -14.96976477176370 27.46191700054662 -13.99455887627985
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-58.22188011692677 36.13379603018048
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-28.68978609784232
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0.41072549792888 2 -10.83800546422252 8.68972744760429
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-10.31589219857393
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0.46466516989063 2 -5.23646382277503 4.14165582191736
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-4.69599078289693
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Dy GTH-PBE-q11
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3 6 2 0
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0.59137953446446 2 19.54042233726920 -2.22027925743785
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3
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0.34950885769539 3 -14.99239290772565 27.53815666953778 -13.96872543108384
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-58.27884973079129 36.06709301028215
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-28.63694332917675
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0.40791854398351 2 -10.71197965834227 8.45251690455487
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-9.99851096453393
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0.46146073760015 2 -5.15089773019161 4.04307051039566
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-4.58423416183628
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Ho GTH-PBE-q11
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3 6 2 0
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0.58712944022148 2 19.02691691464218 -2.25377226432510
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3
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0.34513033977831 3 -14.99990244703803 27.57659176270689 -13.90483003994788
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-58.22168094361093 35.90212188974625
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-28.50421958851199
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0.40442532426855 2 -10.54429451747894 8.19765919418451
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-9.69721122755461
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0.45771975402917 2 -5.07848405818542 3.95455851995044
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-4.48326117427818
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Er GTH-PBE-q11
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3 6 2 0
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0.58217681715097 2 18.61896239660888 -2.26139917540566
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3
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0.33953957279370 3 -15.16132931925296 28.32440411412741 -14.36223631164564
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-59.93405073441932 37.08313009940351
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-29.44144616253904
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0.40189739597470 2 -10.37278603835214 7.88484181249591
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-9.32697849785251
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0.45456023909924 2 -5.04511297245145 3.90348580120949
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-4.42544463925746
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Tm GTH-PBE-q11
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3 6 2 0
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0.57575102857251 2 18.65578181561272 -3.16030920057467
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3
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0.31951911261295 3 -12.05026757313965 28.66262193176087 -15.83337759824123
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-62.75354711369727 40.88159741367433
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-32.58276410641186
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0.36618379822171 2 -10.69565284970518 9.77376658235216
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-11.56644833092150
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0.42177688357577 2 -4.07265460259506 3.00553882924085
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-3.40916831283766
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Yb GTH-PBE-q11
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3 6 2 0
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0.56992615046703 2 17.21218420574061 -2.98206761055576
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3
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0.31161804034938 3 -10.92999470516123 29.62563523304303 -16.93209655513712
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-65.86548571351378 43.71847818806975
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-34.77630466911940
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0.36448587392588 2 -10.12544867869751 9.22646523754715
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-10.85341051909563
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0.42534906420663 2 -3.77538188456528 2.94110713126915
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-3.33514928009212
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Lu GTH-PBE-q11
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3 6 2 0
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0.56526144138448 2 17.87996811994190 -3.17076400123948
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3
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0.31328144315465 3 -12.60076239254453 28.79747670965701 -15.69228659981123
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-62.83879866739474 40.51731231543710
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-32.15957338146002
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0.35899028590043 2 -10.62103360532723 9.49676592861009
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-11.23621189957639
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0.41973556325755 2 -3.81979781168908 2.80452704139902
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-3.18475095442520
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