# 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
