# 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