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BASIS_MOLOPT_LnPP1
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BASIS_MOLOPT_LnPP1
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# Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakoui, Roger Rousseau
# J. Chem. Theory Comput. 2019, 15, 11, 5987-5997
# https://doi.org/10.1021/acs.jctc.9b00553
# Supporting Information
# Norm-conserving pseudopotentials and basis sets to explore
# Lanthanide chemistry in complex environments
# Jun-Bo Lu, David C. Cantub , Manh-Thuong Nguyen, Jun Lia, Vassiliki-Alexandra Glezakou, Roger Rousseau
#
# Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
# of the Ministry of Education, Tsinghua University, Beijing 100084, China
#
# Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, USA
#
# Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999,
# Richland, Washington 99352, USA
# Corresponding authors: junli@tsinghua.edu.cn, vanda.glezakou@pnnl.gov, roger.rousseau@pnnl.gov
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Tb DZV-MOLOPT-SR-GTH
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6.70570037000000 2.43612524808085E-01 -3.04390742530620E-02 -2.96034516351133E-01 1.78436344905181E-01 7.93368397957354E-02 9.49883082377906E-02 1.20455701847814E-01 -4.90817398295040E-01
3.49925238000000 -4.53996389328329E-01 5.09401495444984E-02 5.23194485404674E-01 -4.13540069787687E-01 -1.88544862045712E-01 8.42174340487461E-02 2.45503456954647E-01 -7.40788288552856E-01
1.61426607000000 1.09913768476936E-01 -3.11635564438197E-02 1.04967358280927E-01 5.41768248520402E-02 1.62197229205481E-02 7.98472407187404E-02 5.32084121930716E-02 -3.39305549873108E-01
0.64232855000000 -3.38884634569258E-01 -7.32588443193683E-02 -7.85010704959878E-01 7.44567651957788E-01 2.32011470829891E-01 6.54211023933368E-01 -6.59968502658633E-02 6.21098379814215E-02
0.22899342000000 7.40793097792432E-01 -2.98301199419964E-01 6.77717437482374E-02 3.52006590293371E-01 1.52285365706923E-01 6.50127816446322E-01 -4.52268365211918E-01 -1.84175346371598E-02
0.07047220000000 2.42359320289416E-01 9.49278037056382E-01 -7.31968096556035E-02 -3.40365104142343E-01 9.38506725746041E-01 -3.56158083972736E-01 -8.44677754060626E-01 -3.01659878850734E-01
2 3 3 1 1
27.76000000000000 1.00000000000000
2 3 3 1 1
10.98000000000000 1.00000000000000
2 3 3 1 1
4.27900000000000 1.00000000000000
2 3 3 1 1
1.59200000000000 1.00000000000000
2 3 3 1 1
0.50630000000000 1.00000000000000
Ho DZV-MOLOPT-SR-GTH
6
2 0 2 7 3 2 3
12.30521213000000 -1.09498800559440E-02 -6.73056881188356E-03 -5.73216470190983E-02 1.20748030014911E-02 3.89315123139363E-03 2.89861562096413E-03 7.00110635542719E-03 7.70333920625418E-03
6.89265331000000 9.04473460907019E-02 -1.63214032728612E-02 -3.50974648148776E-01 1.35767925014780E-01 1.28924983132233E-01 1.44050961927728E-02 -4.62773533071611E-02 -4.25684611516166E-01
3.74514009000000 -1.76834465914595E-01 2.56788971158107E-02 6.63538933842279E-01 -3.21056401626826E-01 -2.87964852316636E-01 -4.91771078981686E-03 2.56508278332187E-02 -8.19487178211919E-01
1.73557208000000 2.29124216333128E-01 8.10209457811409E-02 6.57130385447420E-02 -3.41922315822506E-03 6.05679671746153E-02 -4.16969980457300E-02 -8.64145527850708E-02 -3.81161909915498E-01
0.70494403000000 -6.56905573137469E-01 -3.09163255173879E-01 -5.03533091094195E-01 7.10509992228838E-01 3.44697363965317E-01 6.42333275737345E-01 3.81350731707496E-02 -3.01507808256395E-02
0.26191801000000 6.56261520761308E-01 -2.01810548823772E-02 -3.66680107547675E-01 2.25659292495078E-01 4.02921559040170E-01 6.11281004260719E-01 -6.26033177283207E-01 2.41189582625750E-02
0.04869946000000 -2.13838554090060E-01 9.46823805414948E-01 -2.02309243195857E-01 -5.67966372429461E-01 7.84607482641121E-01 -4.60179056907483E-01 -7.72212489094851E-01 1.99709671065952E-02
2 3 3 1 1
34.38000000000000 1.00000000000000
2 3 3 1 1
12.94000000000000 1.00000000000000
2 3 3 1 1
5.04100000000000 1.00000000000000
2 3 3 1 1
1.87500000000000 1.00000000000000
2 3 3 1 1
0.58960000000000 1.00000000000000
Er DZV-MOLOPT-SR-GTH
7
2 0 2 7 3 2 3
13.29786362000000 -1.88258997114713E-02 -1.12923622850546E-02 -3.59985774371780E-02 2.91511147970692E-03 -2.85616974662119E-03 4.46317596728246E-03 5.55068354904846E-03 6.09241047822173E-03
7.20153202000000 2.69801972656753E-02 -3.14201631140619E-02 -3.91538351118871E-01 1.55734983485313E-01 1.16291132649830E-01 -6.65793505476507E-02 -5.72197683089214E-02 -4.33672919878100E-01
3.89149849000000 -7.45325639894567E-02 3.91965351360620E-02 6.79857949307220E-01 -3.36553888837010E-01 -2.43485178180600E-01 -1.44060017335282E-01 1.10111833987007E-02 -7.99137864521800E-01
1.82211428000000 2.41658115702460E-01 1.20026388872551E-01 3.05374279128731E-02 -3.15752575901760E-02 5.16366934175329E-02 -1.14364636559818E-01 -8.40688648901724E-02 -3.66104555330849E-01
0.74199544000000 -6.87232115788379E-01 -4.34879554084935E-01 -3.48116489314522E-01 7.53344784053229E-01 2.40969421567430E-01 6.15851897059552E-01 -1.19652008766815E-01 -1.36134886731089E-01
0.27368575000000 5.48780601953728E-01 6.00335122120518E-02 -4.75675470753964E-01 2.84899449743213E-01 3.87598221257440E-01 4.36960349456210E-01 -7.60521407772502E-01 -3.30104134632282E-02
0.04998959000000 -4.01890254204036E-01 8.88942239046961E-01 -1.86574951899199E-01 -4.61277075017281E-01 8.46296751387000E-01 -6.25705046601108E-01 -6.29918131935292E-01 1.40051470432146E-01
2 3 3 1 1
22.27540000000000 1.00000000000000
2 3 3 1 1
10.21230000000000 1.00000000000000
2 3 3 1 1
4.65890000000000 1.00000000000000
2 3 3 1 1
2.05510000000000 1.00000000000000
2 3 3 1 1
0.84060000000000 1.00000000000000
2 3 3 1 1
0.29960000000000 1.00000000000000
Tm DZV-MOLOPT-SR-GTH
6
2 0 2 7 3 2 3
13.07159832000000 4.82640863819318E-01 5.30962714586083E-01 4.81035344739481E-01 1.54527161195963E-02 2.73918158063254E-02 1.94326800952731E-02 1.26343666206368E-01 2.20430204249432E-02
7.69124664000000 -1.40423485625341E-01 7.94492570837716E-02 2.69608993815981E-01 1.60976620751110E-01 -1.29694839216536E-01 -1.45524359039653E-01 -4.30024180852938E-01 -2.43106400772169E-01
4.14640499000000 3.46080701857410E-01 -7.55963373952662E-02 -4.55438266261998E-01 -3.88879276828200E-01 2.57769097415642E-01 -4.56195408905127E-01 -8.46920750804919E-02 -7.68665681565586E-01
1.90595415000000 -2.04332883476302E-01 -1.67129705586130E-01 -3.84395783723523E-01 -3.48504723505320E-02 -3.08933145344357E-01 -1.29944762570536E-01 7.36416808121053E-01 -3.11042111935698E-01
0.77641959000000 -4.25703349727655E-01 -4.05224581951437E-01 5.22087096462240E-01 8.01263862408963E-01 3.72438344330715E-01 2.34823968919336E-01 -4.71414933279035E-01 -2.32789244687416E-01
0.28494144000000 -1.84170524385739E-01 -5.25601562277349E-02 1.42354998125132E-01 4.19977595100555E-01 -5.31270827649495E-01 7.85476150749333E-01 1.53381690023162E-01 -4.13625079522189E-01
0.05144299000000 -6.08829317433754E-01 7.14947364993345E-01 -2.18842347047294E-01 5.47826266039235E-02 6.32127620495588E-01 2.85184255648461E-01 -6.22578258038006E-02 -1.65959991829858E-01
2 3 3 1 1
35.69000000000000 1.00000000000000
2 3 3 1 1
13.54000000000000 1.00000000000000
2 3 3 1 1
5.29900000000000 1.00000000000000
2 3 3 1 1
1.97000000000000 1.00000000000000
2 3 3 1 1
0.61620000000000 1.00000000000000
Yb DZV-MOLOPT-SR-GTH
6
2 0 2 7 3 2 3
12.17373040000000 2.07362348970018E-04 1.47446619839764E-01 -1.09022057680819E-01 -2.26197536087966E-02 -2.50123759552461E-03 -8.13330415547623E-01 2.03729589600744E-01 -4.64591114630638E-01
6.86323383000000 -1.82670457585053E-01 1.24214794565837E-02 -2.48388016900023E-03 1.00691019419771E-01 1.31104615382825E-01 1.33501650894867E-01 5.72399632057193E-02 -3.34757394645174E-01
3.87428635000000 4.42159476178132E-01 -3.35744116700326E-01 2.45970619601946E-01 -2.03661757828175E-01 -3.20891816087186E-01 4.69782601167514E-01 1.83487196328873E-01 -6.94605645824650E-01
1.84256942000000 -2.76505025141618E-01 -1.68171598954976E-01 2.02033253141520E-01 2.38589211197316E-01 3.34519917406246E-02 2.18894837608890E-01 8.61239507450086E-02 -2.83153705299204E-01
0.75839072000000 -5.19918580936243E-01 2.05718231618124E-01 -5.75119844827363E-01 -1.69853029653692E-01 8.45138662995554E-01 -2.23656386738234E-01 -2.84209442147208E-01 -2.51781588606154E-01
0.27877809000000 6.12342350285100E-01 5.88020817282881E-01 -3.33304631992987E-01 3.92808504188513E-01 3.89175896956264E-01 2.60451585081994E-02 -8.55689597000181E-01 -1.89187697633446E-01
0.05199452000000 -2.22245235873348E-01 6.70082778598187E-01 6.67033902117279E-01 -8.41307416708132E-01 1.14006542755405E-01 -3.68750925614999E-02 -3.18046005170323E-01 -1.01260088897879E-01
2 3 3 1 1
40.55000000000000 1.00000000000000
2 3 3 1 1
14.98000000000000 1.00000000000000
2 3 3 1 1
5.86000000000000 1.00000000000000
2 3 3 1 1
2.16900000000000 1.00000000000000
2 3 3 1 1
0.67220000000000 1.00000000000000
Lu DZV-MOLOPT-SR-GTH
7
2 0 2 7 3 2 3
12.64717647000000 -7.46473450415586E-02 -1.25017022698197E-02 -8.45216706360905E-02 1.43102338976610E-02 1.26295142205977E-02 9.65694842306751E-03 7.80936697122167E-03 -5.45048154100064E-02
7.31232980000000 -4.70383438631707E-02 -5.44258989060867E-03 -1.36821300357875E-01 7.64829732394098E-02 6.51444846689639E-02 6.26840514242059E-02 1.98598556769331E-02 -7.27964859722694E-01
3.50738970000000 3.67222823169333E-01 7.63693693465873E-02 6.20098730302488E-01 -3.38372487389196E-01 -2.81597037450698E-01 -2.92463179712271E-02 5.51097975893657E-02 -6.52038066927356E-01
1.57826189000000 -4.72308055533134E-02 3.91918956568624E-02 -2.72035695698600E-01 1.91838648929557E-01 1.87980237143454E-01 1.10822507645460E-01 -4.78959753056949E-02 -1.94475956844904E-01
0.64515220000000 -6.20042694984947E-01 -5.75136636811166E-01 -7.95333334332790E-02 7.73251787600272E-01 2.82041547226272E-01 7.82074534398664E-01 2.24413920041415E-01 4.65196306045735E-02
0.23243020000000 2.69750411342863E-01 3.22639300949557E-01 -6.89246132356973E-01 8.86174748654325E-02 3.99227488185820E-01 5.82338001287281E-01 -5.40148023467217E-01 7.64656887296803E-03
0.05975385000000 -6.30803922951773E-01 7.46704446803679E-01 1.84998329203890E-01 -4.86699271302765E-01 8.01269747803634E-01 -1.79115472894852E-01 -8.07522130294446E-01 -4.35809998258455E-02
1 3 3 1 1
28.36240000000000 1.00000000000000
1 3 3 1 1
13.24780000000000 1.00000000000000
1 3 3 1 1
6.14400000000000 1.00000000000000
1 3 3 1 1
2.76230000000000 1.00000000000000
1 3 3 1 1
1.15740000000000 1.00000000000000
1 3 3 1 1
0.42440000000000 1.00000000000000