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# Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lu, David C. Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu,
# Vassiliki-Alexandra Glezakou,* Roger Rousseau,* and Jun Li*
# J. Chem. Theory Comput. XXXX, XXX, XXX?XXX
# https://doi.org/10.1021/acs.jctc.1c00026
# Supporting Information
# Norm-conserving Pseudopotentials and Basis sets To Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lua, c, David C. Cantub, Cong-Qiao Xuc, Manh-Thuong Nguyend, Han-Shi Hua,
# Vassiliki-Alexandra Glezakoud*, Rousseau Rogerd*, Jun Lia, c*
#a Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
# of the Ministry of Education, Tsinghua University, Beijing 100084, China
#b Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, United States
#c Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China
#d Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999,
# Richland, Washington 99352, USA
#* Corresponding author: vanda.glezakou@pnnl.gov, Roger.Rousseau@pnnl.gov, junli@tsinghua.edu.cn
#AnPP-L (large-core) pseudopotentials for actinides:
Ac GTH-PBE-q11
4 6 1 0
0.54605424245121 2 48.66455829595655 -7.00052186523022
4
0.56118939900764 2 3.30949256964820 -4.77005413516761
3.45948820833405
0.53085226588196 2 13.14126809730866 -9.53884862912682
7.12311046124122
0.68594060227943 1 1.11458080172216
0.32691977162624 1 -19.64171978923921
Th GTH-PBE-q12
4 6 2 0
0.54079890410215 2 48.72443565823020 -6.97590859915040
4
0.56837959048303 2 3.33135333731776 -4.77002550234780
3.52697804324177
0.51420000256622 2 13.04948957806176 -9.53881653270963
7.13590872425720
0.67644324396919 1 1.05180422281653
0.32631919902400 1 -19.15677850921151
Pa GTH-PBE-q13
4 6 1 2
0.53562732363274 2 48.36398316891244 -7.00794311530577
4
0.54958382341028 2 3.48675574677163 -4.77012670622508
3.42645673003648
0.52565335189139 2 13.19405758948050 -9.53885367826687
7.09163556150610
0.68334021929670 1 0.94108905553022
0.32481492439928 1 -18.57930765150300
U GTH-PBE-q14
4 6 1 3
0.53052086995808 2 48.39904058263892 -6.82628399113393
4
0.55056964544895 2 3.82035417047954 -4.77019468199315
3.33330084105773
0.50192547652694 2 13.18787585513343 -9.53887562745319
7.10101782935174
0.66829516757648 1 1.00920081309979
0.32430634107494 1 -18.20283810625575
Np GTH-PBE-q15
4 6 1 4
0.52657636739525 2 48.36734622452632 -6.69978737312915
4
0.55220414680301 2 3.60685251344823 -4.76995413718592
3.37994334826432
0.50432777696375 2 13.35749545342102 -9.53886321044127
6.96552804645584
0.67129846593343 1 0.90484712809190
0.32453896856540 1 -17.85244485712699
Pu GTH-PBE-q16
4 6 0 6
0.52177868437662 2 48.33626456581707 -6.38573062406697
4
0.54189921554283 2 4.35227147146239 -4.76993170927352
3.02693082874915
0.66373101331493 2 13.12427599997384 -9.53894366195782
7.07176892370451
0.73563155702092 1 0.61496951740295
0.32462051648632 1 -17.49101485559594
Am GTH-PBE-q17
4 6 0 7
0.51774320284454 2 47.66991909784515 -5.97971719767469
4
0.53723738335669 2 4.14877672770037 -4.76981635839068
2.97966985434554
0.64035984359090 2 12.99328385411614 -9.53889891485009
7.08212279278608
0.67422215156696 1 0.80517825161537
0.32524653322959 1 -17.16261722082347
Cm GTH-PBE-q18
4 6 1 7
0.51177304325133 2 47.80927630686634 -6.09500407363872
4
0.50705673008475 2 3.39308295719916 -4.76928852662879
2.97125921472424
0.56293944465631 2 13.17937691011548 -9.53887463496167
6.91915831152946
0.65274383000677 1 0.76601775700371
0.32501175910327 1 -16.79817347457569
Bk GTH-PBE-q19
4 6 0 9
0.50806547609485 2 47.71342347086089 -5.26184003896512
4
0.54189321775114 2 3.96037329934829 -4.76932432344071
2.99481532696233
0.60639233037829 2 13.15127628865210 -9.53888419805737
6.93375810248258
0.79124638750449 1 0.41094476972652
0.32636185862362 1 -16.54582164065389
Cf GTH-PBE-q20
4 6 0 10
0.50280809121457 2 47.51399598772650 -5.05441996316190
4
0.53351739514165 2 4.29918048869311 -4.76942724472777
2.85634380783358
0.59383200838557 2 13.24014206805374 -9.53891251523785
6.90240996400228
0.70249366860485 1 0.63424816644488
0.32549824421096 1 -16.19879467954277
Es GTH-PBE-q21
4 6 0 11
0.49867931575518 2 47.46038660961707 -4.85056189102487
4
0.51705655945942 2 4.23469854923093 -4.76918061330301
2.67374182615429
0.61058513879802 2 12.50539817627985 -9.53902849292480
7.23637074929972
0.72568005334545 1 0.51281383049463
0.32649770153994 1 -15.86474415783240
Fm GTH-PBE-q22
4 6 0 12
0.49283676954261 2 48.30128039713067 -4.76570628108071
4
0.51273673200869 2 4.27344861664779 -4.76928106911766
2.62928244295147
0.55711338727774 2 12.37502752167251 -9.53896211179735
7.24247244281730
0.68652292983711 1 0.63432174466667
0.32640173426301 1 -15.58897179617543
Md GTH-PBE-q23
4 6 0 13
0.49195255155758 2 47.05307608343111 -4.20782420419676
4
0.54294506640726 2 4.40565255579435 -4.76964912703553
2.92799516332319
0.39841067762677 2 12.41651981214038 -9.53905407574663
7.07132838539429
0.72257505656489 1 0.61729804968614
0.32526024251881 1 -15.27655301599026
No GTH-PBE-q24
4 6 0 14
0.48628141878312 2 47.67422726603120 -4.13531904047845
4
0.53786380879401 2 4.52633640969395 -4.76967365919495
2.88810682640930
0.44176472950338 2 13.14458938190314 -9.53906883462946
6.90850285362568
0.69695078489914 1 0.71701286632793
0.32500963595051 1 -14.91797050366401
Lr GTH-PBE-q25
4 7 0 14
0.47052762918333 2 47.25054367487377 -4.54046652418800
4
0.46085898615319 2 5.17027889559745 -4.76974627283866
2.23592149490976
0.39941987514407 2 11.95436428285475 -9.53907278217519
7.33921886354827
0.63635598160412 1 0.67572793286955
0.32296214236746 1 -14.22834097281449
#AnPP-M (medium-core) pseudopotentials for actinides:
Ac GTH-PBE-q21
4 6 11 0
0.17127872428480 2 21.95311465863800 484.12830431633944
4
0.45867053419900 2 493.83963539440953 -156.65110365586708
53.64107844173435
0.38538771828630 2 -6.57307337955781 -11.26210361314696
23.83193335223015
0.19127050066607 1 -112.40141708782326
0.16480887641679 1 -170.10803146475524
Th GTH-PBE-q22
4 6 12 0
0.17074274313823 2 23.57644166494907 482.35748193459261
4
0.45793012250716 2 491.03606475266503 -156.65112610053225
53.61599285881557
0.37845792192831 2 -5.94229627384934 -11.26209219634855
23.93679193239565
0.19003240275620 1 -112.77596905051067
0.16417831565258 1 -166.53201643192776
Pa GTH-PBE-q23
4 6 11 2
0.16955626483493 2 3.28759434114249 489.18777513309004
4
0.45335672385052 2 488.73915697518828 -156.65115703941584
53.75922603040590
0.37230872850560 2 -5.93145185724199 -11.26207356984210
24.16156987372578
0.18860686669664 1 -113.16130091280228
0.16350956504304 1 -163.45711792543028
U GTH-PBE-q24
4 6 11 3
0.16948389056823 2 6.35634169717573 492.90578755062546
4
0.44896793832066 2 485.68914404346543 -156.65106767778209
54.00862529049978
0.36710230241430 2 -5.58347559798226 -11.26205735428971
24.21665967266469
0.18886333055501 1 -113.10349584188660
0.16395979013068 1 -160.45725792602803
Np GTH-PBE-q25
4 6 11 4
0.16977673141886 2 -16.70433656168359 494.74929860200598
4
0.44464031153627 2 482.80213194244021 -156.65114535188079
54.22055374680292
0.36142711204385 2 -6.22234343220244 -11.26208117481462
24.58927141466971
0.18914699468301 1 -113.28014621668586
0.16403451203773 1 -159.95380709205318
Pu GTH-PBE-q26
4 6 10 6
0.16969771966743 2 20.92233556966416 495.96255797559985
4
0.44228949484959 2 478.66668063319526 -156.65090354162604
54.50621282838957
0.35890815495989 2 -6.56560989737059 -11.26203811360100
24.54028607254709
0.18909729730183 1 -115.53194539567622
0.16445030409668 1 -158.98034913997148
Am GTH-PBE-q27
4 6 10 7
0.16948845886419 2 21.71721842161775 504.25036494522271
4
0.43306452159123 2 477.59915649409839 -156.65060339544601
54.82322188439984
0.35413421361712 2 -6.46150821166901 -11.26204885109783
24.55917850726756
0.18977524600340 1 -115.36814534245620
0.16536742368944 1 -156.14908893076051
Cm GTH-PBE-q28
4 6 11 7
0.16957254681298 2 32.52023285299293 508.69534133227927
4
0.42681702425190 2 476.52878006103657 -156.65044516849360
55.12434563109508
0.34865869466608 2 -4.62621528035917 -11.26205485496062
24.59249406034709
0.19018665529969 1 -115.28097559044900
0.16594740817237 1 -152.79046122994129
Bk GTH-PBE-q29
4 6 10 9
0.16963428801640 2 38.86441793013979 508.02947708072890
4
0.42114655737447 2 473.54212595355671 -156.64992516145500
55.41637889871516
0.34693526359752 2 -6.47267033815453 -11.26203016866966
24.59636954921257
0.19080214837693 1 -115.13726466563385
0.16628645691238 1 -152.90883626924455
Cf GTH-PBE-q30
4 6 10 10
0.16975529046639 2 55.44920446629929 509.07011917544327
4
0.41647303632239 2 470.12107300925425 -156.64933947282620
55.84153676215108
0.34416087801136 2 -6.57179770855107 -11.26198987538053
24.59267665019173
0.19143400048681 1 -114.85229304614671
0.16684819849107 1 -150.96599073439066
Es GTH-PBE-q31
4 6 10 11
0.16983895285757 2 56.00885250598161 511.09597758849850
4
0.41117796878763 2 468.15970755010471 -156.64878573752347
56.13704549419919
0.34150011076342 2 -6.54080106079174 -11.26202890166461
24.53661112022561
0.19189818786443 1 -114.54741180308710
0.16704374493231 1 -150.22137386136873
Fm GTH-PBE-q32
4 6 10 12
0.16971724027150 2 70.61673169405432 512.13095455535210
4
0.40523415540328 2 466.15427094499324 -156.64807407288146
56.46507542542883
0.33884453819352 2 -6.56141804780334 -11.26201162380308
24.46366842214639
0.19230039527697 1 -114.17870909905261
0.16782308836496 1 -146.63365329145108
Md GTH-PBE-q33
4 6 10 13
0.16920546412767 2 105.73555796574975 513.05813575468153
4
0.39986821729774 2 464.18934310915500 -156.64747284252738
56.79774560600316
0.33711380677077 2 -6.12532925244296 -11.26198640849512
24.23472932910907
0.19238280237522 1 -113.67563172502274
0.16834005193148 1 -142.71661886816543
No GTH-PBE-q34
4 6 10 14
0.16942543046185 2 114.84213666505130 509.74491280476093
4
0.39477087342531 2 461.72730749602852 -156.64646402959195
57.16119818400643
0.33504605529335 2 -6.23370354592889 -11.26209485068464
24.15800658683263
0.19283007600359 1 -113.25021562841120
0.16872156204173 1 -141.09194377694823
Lr GTH-PBE-q35
4 7 10 14
0.16941021065884 2 125.74936256179686 510.36393651558740
4
0.37947318734424 2 463.13879644087882 -156.64666228268294
57.91176227934795
0.32125633156484 2 -3.05321993047753 -11.26207138289314
25.18833852961693
0.19284015906744 1 -114.33941728664429
0.16941266324452 1 -138.74560066349682
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