/usr/share/nwchem/libraries/def2-ecp is in nwchem-data 6.6+r27746-2.
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# Elements References
# -------- ----------
# Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141.
# In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569.
# Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123.
# Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280.
# Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360?1366.
#
ecp "Rb_Def2-ECP"
Rb nelec 28
Rb ul
2 3.8431140 -12.3169000
Rb S
2 5.0365510 89.5001980
2 1.9708490 0.4937610
2 3.8431140 12.3169000
Rb P
2 4.2583410 58.5689740
2 1.4707090 0.4317910
2 3.8431140 12.3169000
Rb D
2 3.0231270 26.2248980
2 0.6503830 0.9628390
2 3.8431140 12.3169000
end
ecp "Sr_Def2-ECP"
Sr nelec 28
Sr ul
2 4.6339750 -15.8059920
Sr S
2 7.4000740 135.4794300
2 3.6063790 17.5344630
2 4.6339750 15.8059920
Sr P
2 6.4848680 88.3597090
2 3.2880530 15.3943720
2 4.6339750 15.8059920
Sr D
2 4.6228410 29.8889870
2 2.2469040 6.6594140
2 4.6339750 15.8059920
end
ecp "Y_Def2-ECP"
Y nelec 28
Y ul
2 6.5842120 -19.12219811
2 3.2921060 -2.43637543
Y S
2 7.4880494 135.15384412
2 3.7440247 15.55244130
2 6.5842120 19.12219811
2 3.2921060 2.43637543
Y P
2 6.4453772 87.78499167
2 3.2226886 11.56406599
2 6.5842120 19.12219811
2 3.2921060 2.43637543
Y D
2 4.6584472 29.70100072
2 2.3292236 5.53996847
2 6.5842120 19.12219811
2 3.2921060 2.43637543
end
ecp "Zr_Def2-ECP"
Zr nelec 28
Zr ul
2 7.5400000 -21.09377605
2 3.7700000 -3.08069427
Zr S
2 8.2000000 150.26759106
2 4.0897278 18.97621650
2 7.5400000 21.09377605
2 3.7700000 3.08069427
Zr P
2 7.1100000 99.62212372
2 3.5967980 14.16873329
2 7.5400000 21.09377605
2 3.7700000 3.08069427
Zr D
2 5.3500000 35.04512355
2 2.4918215 6.11125948
2 7.5400000 21.09377605
2 3.7700000 3.08069427
end
ecp "Nb_Def2-ECP"
Nb nelec 28
Nb ul
2 8.4900000 -22.92954996
2 4.2500000 -3.66630986
Nb S
2 8.9000000 165.17914349
2 4.4300000 21.99297437
2 8.4900000 22.92954996
2 4.2500000 3.66630986
Nb P
2 7.7700000 111.79441445
2 3.9600000 16.63348326
2 8.4900000 22.92954996
2 4.2500000 3.66630986
Nb D
2 6.0500000 38.11224880
2 2.8400000 8.03916727
2 8.4900000 22.92954996
2 4.2500000 3.66630986
end
ecp "Mo_Def2-ECP"
Mo nelec 28
Mo ul
2 9.4500000 -24.80517707
2 4.7200000 -4.15378155
Mo S
2 9.7145938 180.10310850
2 4.6805004 24.99722791
2 9.4500000 24.80517707
2 4.7200000 4.15378155
Mo P
2 8.1421366 123.77275231
2 4.6259863 19.53022800
2 9.4500000 24.80517707
2 4.7200000 4.15378155
Mo D
2 6.6184148 48.37502229
2 3.2487516 8.89205274
2 9.4500000 24.80517707
2 4.7200000 4.15378155
end
ecp "Tc_Def2-ECP"
Tc nelec 28
Tc ul
2 10.4000000 -26.56244747
2 5.2000000 -4.58568054
Tc S
2 10.4223462 195.15916591
2 5.0365160 28.09260333
2 10.4000000 26.56244747
2 5.2000000 4.58568054
Tc P
2 8.9504494 135.28456622
2 4.8544394 21.80650430
2 10.4000000 26.56244747
2 5.2000000 4.58568054
Tc D
2 6.9456968 54.32972942
2 3.9705849 11.15506795
2 10.4000000 26.56244747
2 5.2000000 4.58568054
end
ecp "Ru_Def2-ECP"
Ru nelec 28
Ru ul
2 11.3600000 -28.34061627
2 5.6800000 -4.94462923
Ru S
2 11.1052693 209.82297122
2 5.4147454 30.65472642
2 11.3600000 28.34061627
2 5.6800000 4.94462923
Ru P
2 9.7712707 146.33618228
2 5.0739908 24.12787723
2 11.3600000 28.34061627
2 5.6800000 4.94462923
Ru D
2 7.6714231 67.51589667
2 4.1365647 9.87010415
2 11.3600000 28.34061627
2 5.6800000 4.94462923
end
ecp "Rh_Def2-ECP"
Rh nelec 28
Rh ul
2 12.3100000 -30.09345572
2 6.1600000 -5.21848192
Rh S
2 11.7200000 225.34775353
2 5.8200000 32.82318898
2 12.3100000 30.09345572
2 6.1600000 5.21848192
Rh P
2 10.4200000 158.70941159
2 5.4500000 26.44410049
2 12.3100000 30.09345572
2 6.1600000 5.21848192
Rh D
2 8.8200000 62.75862572
2 3.8700000 10.97871947
2 12.3100000 30.09345572
2 6.1600000 5.21848192
end
ecp "Pd_Def2-ECP"
Pd nelec 28
Pd ul
2 13.2700000 -31.92955431
2 6.6300000 -5.39821694
Pd S
2 12.4300000 240.22904033
2 6.1707594 35.17194347
2 13.2700000 31.92955431
2 6.6300000 5.39821694
Pd P
2 11.0800000 170.41727605
2 5.8295541 28.47213287
2 13.2700000 31.92955431
2 6.6300000 5.39821694
Pd D
2 9.5100000 69.01384488
2 4.1397811 11.75086158
2 13.2700000 31.92955431
2 6.6300000 5.39821694
end
ecp "Ag_Def2-ECP"
Ag nelec 28
Ag ul
2 14.2200000 -33.68992012
2 7.1100000 -5.53112021
Ag S
2 13.1300000 255.13936452
2 6.5100000 36.86612154
2 14.2200000 33.68992012
2 7.1100000 5.53112021
Ag P
2 11.7400000 182.18186871
2 6.2000000 30.35775148
2 14.2200000 33.68992012
2 7.1100000 5.53112021
Ag D
2 10.2100000 73.71926087
2 4.3800000 12.50211712
2 14.2200000 33.68992012
2 7.1100000 5.53112021
end
ecp "Cd_Def2-ECP"
Cd nelec 28
Cd ul
2 15.1847957 -35.47662555
2 7.5923978 -5.61767685
Cd S
2 13.8358689 270.00948324
2 6.8572704 38.76730798
2 15.1847957 35.47662555
2 7.5923978 5.61767685
Cd P
2 12.4049710 193.82962939
2 6.5677995 31.89652523
2 15.1847957 35.47662555
2 7.5923978 5.61767685
Cd D
2 10.8969253 79.19364700
2 4.6411649 13.23082674
2 15.1847957 35.47662555
2 7.5923978 5.61767685
end
ecp "In_Def2-ECP"
In nelec 28
In ul
2 12.53905600 -13.72807800
2 12.55256100 -18.20686600
In S
2 15.39282200 281.12235000
2 8.05586400 61.90147000
2 12.53905600 13.72807800
2 12.55256100 18.20686600
In P
2 13.92867200 67.46215400
2 13.34723400 134.94925000
2 7.61413200 14.74614000
2 7.31836500 29.63926200
2 12.53905600 13.72807800
2 12.55256100 18.20686600
In D
2 14.03471500 35.49325400
2 14.51161600 53.17877300
2 5.55055000 9.17728100
2 5.05941500 12.39241000
2 12.53905600 13.72807800
2 12.55256100 18.20686600
end
ecp "Sn_Def2-ECP"
Sn nelec 28
Sn ul
2 12.28234800 -12.57633300
2 12.27215000 -16.59594400
Sn S
2 17.42041400 279.98868200
2 7.63115500 62.37781000
2 12.28234800 12.57633300
2 12.27215000 16.59594400
Sn P
2 16.13102400 66.16252300
2 15.62807700 132.17439600
2 7.32560800 16.33941700
2 6.94251900 32.48895900
2 12.28234800 12.57633300
2 12.27215000 16.59594400
Sn D
2 15.51497600 36.38744100
2 15.18816000 54.50784100
2 5.45602400 8.69682300
2 5.36310500 12.84020800
2 12.28234800 12.57633300
2 12.27215000 16.59594400
end
ecp "Sb_Def2-ECP"
Sb nelec 28
Sb ul
2 14.44497800 -15.36680100
2 14.44929500 -20.29613800
Sb S
2 16.33086500 281.07158100
2 8.55654200 61.71660400
2 14.44497800 15.36680100
2 14.44929500 20.29613800
Sb P
2 14.47033700 67.45738000
2 13.81619400 134.93350300
2 8.42492400 14.71634400
2 8.09272800 29.51851200
2 14.44497800 15.36680100
2 14.44929500 20.29613800
Sb D
2 14.88633100 35.44781500
2 15.14631900 53.14346600
2 5.90826700 9.17922300
2 5.59432200 13.24025300
2 14.44497800 15.36680100
2 14.44929500 20.29613800
end
ecp "Te_Def2-ECP"
Te nelec 28
Te ul
2 15.20616800 -15.74545000
2 15.20170200 -20.74244800
Te S
2 16.81447300 281.04584300
2 8.79352600 61.62065600
2 15.20616800 15.74545000
2 15.20170200 20.74244800
Te P
2 14.87780100 67.44946400
2 14.26973100 134.90430400
2 8.72443500 14.68954700
2 8.29151500 29.41506300
2 15.20616800 15.74545000
2 15.20170200 20.74244800
Te D
2 15.20500800 35.43205700
2 15.22584800 53.13568700
2 6.07176900 9.06980200
2 5.80476000 13.12230400
2 15.20616800 15.74545000
2 15.20170200 20.74244800
end
ecp "I_Def2-ECP"
I nelec 28
I ul
2 19.45860900 -21.84204000
2 19.34926000 -28.46819100
2 4.82376700 -0.24371300
2 4.88431500 -0.32080400
I S
2 40.01583500 49.99429300
2 17.42974700 281.02531700
2 9.00548400 61.57332600
2 19.45860900 21.84204000
2 19.34926000 28.46819100
2 4.82376700 0.24371300
2 4.88431500 0.32080400
I P
2 15.35546600 67.44284100
2 14.97183300 134.88113700
2 8.96016400 14.67505100
2 8.25909600 29.37566600
2 19.45860900 21.84204000
2 19.34926000 28.46819100
2 4.82376700 0.24371300
2 4.88431500 0.32080400
I D
2 15.06890800 35.43952900
2 14.55532200 53.17605700
2 6.71864700 9.06719500
2 6.45639300 13.20693700
2 1.19177900 0.08933500
2 1.29115700 0.05238000
2 19.45860900 21.84204000
2 19.34926000 28.46819100
2 4.82376700 0.24371300
2 4.88431500 0.32080400
end
ecp "Xe_Def2-ECP"
Xe nelec 28
Xe ul
2 20.88155700 -23.08929500
2 20.78344300 -30.07447500
2 5.25338900 -0.28822700
2 5.36118800 -0.38692400
Xe S
2 40.00518400 49.99796200
2 17.81221400 281.01330300
2 9.30415000 61.53825500
2 20.88155700 23.08929500
2 20.78344300 30.07447500
2 5.25338900 0.28822700
2 5.36118800 0.38692400
Xe P
2 15.70177200 67.43914200
2 15.25860800 134.87471100
2 9.29218400 14.66330000
2 8.55900300 29.35473000
2 20.88155700 23.08929500
2 20.78344300 30.07447500
2 5.25338900 0.28822700
2 5.36118800 0.38692400
Xe D
2 15.18560000 35.43690800
2 14.28450000 53.19577200
2 7.12188900 9.04623200
2 6.99196300 13.22368100
2 0.62394600 0.08485300
2 0.64728400 0.04415500
2 20.88155700 23.08929500
2 20.78344300 30.07447500
2 5.25338900 0.28822700
2 5.36118800 0.38692400
end
ecp "Cs_Def2-ECP"
Cs nelec 46
Cs ul
2 3.1232690 -28.8843090
Cs S
2 4.0797500 84.5477300
2 2.4174060 16.6541730
2 3.1232690 28.8843090
Cs P
2 5.5140800 157.0490590
2 2.1603160 26.4233070
2 3.1232690 28.8843090
Cs D
2 1.8074100 13.1727530
2 0.8581820 3.3428330
2 3.1232690 28.8843090
end
ecp "Ba_Def2-ECP"
Ba nelec 46
Ba ul
2 3.5894650 -33.4731740
Ba S
2 9.5269860 427.8458160
2 4.4875100 204.4175300
2 3.5894650 33.4731740
Ba P
2 8.3159300 293.6058640
2 4.2922170 294.1933160
2 3.5894650 33.4731740
Ba D
2 5.9161080 112.5504020
2 2.8748420 181.7826210
2 3.5894650 33.4731740
end
ecp "La_Def2-ECP"
La nelec 46
La ul
2 4.0286000 -36.0100160
La S
2 3.3099000 91.9321770
2 1.6550000 -3.7887640
2 4.0286000 36.0100160
La P
2 2.8368000 63.7594860
2 1.4184000 -0.6479580
2 4.0286000 36.0100160
La D
2 2.0213000 36.1161730
2 1.0107000 0.2191140
2 4.0286000 36.0100160
end
ecp "Hf_Def2-ECP"
Hf nelec 60
Hf ul
2 1.78576984 10.04672251
Hf S
2 14.76995900 1499.28471073
2 7.38497940 40.28210136
2 1.78576984 -10.04672251
Hf P
2 9.84948950 397.73300533
2 4.92474450 19.31640586
2 1.78576984 -10.04672251
Hf D
2 6.09675640 101.32980526
2 3.04837820 5.87343821
2 1.78576984 -10.04672251
end
ecp "Ta_Def2-ECP"
Ta nelec 60
Ta ul
2 2.01788111 12.01796094
Ta S
2 14.54640770 1345.88064703
2 7.27320380 36.76680620
2 2.01788111 -12.01796094
Ta P
2 9.93556529 378.42530145
2 4.96778243 22.29309086
2 2.01788111 -12.01796094
Ta D
2 6.34737691 104.88395571
2 3.17368846 8.75584805
2 2.01788111 -12.01796094
end
ecp "W_Def2-ECP"
W nelec 60
W ul
2 2.25888846 14.15257947
W S
2 14.32285640 1192.39588226
2 7.16142810 32.52293315
2 2.25888846 -14.15257947
W P
2 10.02164110 359.03196711
2 5.01082040 24.03038019
2 2.25888846 -14.15257947
W D
2 6.59799743 108.30134897
2 3.29899871 10.98252827
2 2.25888846 -14.15257947
end
ecp "Re_Def2-ECP"
Re nelec 60
Re ul
2 2.50865059 16.44985227
Re S
2 14.09930510 1038.95157226
2 7.04965250 29.56173830
2 2.50865059 -16.44985227
Re P
2 10.10771690 339.54350965
2 5.05385830 24.91369646
2 2.50865059 -16.44985227
Re D
2 6.84861794 111.69965275
2 3.42430897 12.62432927
2 2.50865059 -16.44985227
end
ecp "Os_Def2-ECP"
Os nelec 60
Os ul
2 2.76707510 18.90945701
Os S
2 13.87575390 885.40571914
2 6.93787690 25.96704014
2 2.76707510 -18.90945701
Os P
2 10.19379260 320.08390185
2 5.09689620 26.14876493
2 2.76707510 -18.90945701
Os D
2 7.09923846 115.04484313
2 3.54961923 13.62257457
2 2.76707510 -18.90945701
end
ecp "Ir_Def2-ECP"
Ir nelec 60
Ir ul
2 3.03407192 21.53103107
Ir S
2 13.65220260 732.26919978
2 6.82610130 26.48472087
2 3.03407192 -21.53103107
Ir P
2 10.27986840 299.48947357
2 5.13993410 26.46623354
2 3.03407192 -21.53103107
Ir D
2 7.34985897 124.45759451
2 3.67492949 14.03599518
2 3.03407192 -21.53103107
end
ecp "Pt_Def2-ECP"
Pt nelec 60
Pt ul
2 3.30956857 24.31437573
Pt S
2 13.42865130 579.22386092
2 6.71432560 29.66949062
2 3.30956857 -24.31437573
Pt P
2 10.36594420 280.86077422
2 5.18297210 26.74538204
2 3.30956857 -24.31437573
Pt D
2 7.60047949 120.39644429
2 3.80023974 15.81092058
2 3.30956857 -24.31437573
end
ecp "Au_Def2-ECP"
Au nelec 60
Au ul
2 4.78982000 30.49008890
2 2.39491000 5.17107381
Au S
2 13.20510000 426.84667920
2 6.60255000 37.00708285
2 4.78982000 -30.49008890
2 2.39491000 -5.17107381
Au P
2 10.45202000 261.19958038
2 5.22601000 26.96249604
2 4.78982000 -30.49008890
2 2.39491000 -5.17107381
Au D
2 7.85110000 124.79066561
2 3.92555000 16.30072573
2 4.78982000 -30.49008890
2 2.39491000 -5.17107381
end
ecp "Hg_Def2-ECP"
Hg nelec 60
Hg ul
2 3.88579112 30.36499643
Hg S
2 12.98154870 275.73721174
2 6.49077440 49.08921249
2 3.88579112 -30.36499643
Hg P
2 10.53809580 241.54007398
2 5.26904790 27.39659081
2 3.88579112 -30.36499643
Hg D
2 8.10172051 127.86700761
2 4.05086026 16.60831151
2 3.88579112 -30.36499643
end
ecp "Tl_Def2-ECP"
Tl nelec 60
Tl ul
2 5.62639900 15.82548800
2 5.54895200 21.10402100
2 2.87494600 2.91512700
2 2.82145100 3.89690300
Tl S
2 12.16780500 281.28466300
2 8.29490900 62.43425100
2 5.62639900 -15.82548800
2 5.54895200 -21.10402100
2 2.87494600 -2.91512700
2 2.82145100 -3.89690300
Tl P
2 7.15149200 4.63340800
2 5.17286500 9.34175600
2 9.89107200 72.29925300
2 9.00339100 144.55803700
2 5.62639900 -15.82548800
2 5.54895200 -21.10402100
2 2.87494600 -2.91512700
2 2.82145100 -3.89690300
Tl D
2 7.13021800 35.94303900
2 6.92690600 53.90959300
2 5.41757000 10.38193900
2 5.13868100 15.58382200
2 5.62639900 -15.82548800
2 5.54895200 -21.10402100
2 2.87494600 -2.91512700
2 2.82145100 -3.89690300
end
ecp "Pb_Def2-ECP"
Pb nelec 60
Pb ul
2 3.88751200 12.20989200
2 3.81196300 16.19029100
Pb S
2 12.29630300 281.28549900
2 8.63263400 62.52021700
2 3.88751200 -12.20989200
2 3.81196300 -16.19029100
Pb P
2 10.24179000 72.27689700
2 8.92417600 144.59108300
2 6.58134200 4.75869300
2 6.25540300 9.94062100
2 3.88751200 -12.20989200
2 3.81196300 -16.19029100
Pb D
2 7.75433600 35.84850700
2 7.72028100 53.72434200
2 4.97026400 10.11525600
2 4.56378900 14.83373100
2 3.88751200 -12.20989200
2 3.81196300 -16.19029100
end
ecp "Bi_Def2-ECP"
Bi nelec 60
Bi ul
2 4.21454600 13.71338300
2 4.13340000 18.19430800
Bi S
2 13.04309000 283.26422700
2 8.22168200 62.47195900
2 4.21454600 -13.71338300
2 4.13340000 -18.19430800
Bi P
2 10.46777700 72.00149900
2 9.11890100 144.00227700
2 6.75479100 5.00794500
2 6.25259200 9.99155000
2 4.21454600 -13.71338300
2 4.13340000 -18.19430800
Bi D
2 8.08147400 36.39625900
2 7.89059500 54.59766400
2 4.95555600 9.98429400
2 4.70455900 14.98148500
2 4.21454600 -13.71338300
2 4.13340000 -18.19430800
end
ecp "Po_Def2-ECP"
Po nelec 60
Po ul
2 5.01327000 17.42829500
2 4.98464000 23.38035300
2 1.32676000 0.16339200
2 1.52875800 0.32456600
Po S
2 13.27722700 283.24470600
2 8.39951800 62.39646100
2 5.01327000 -17.42829500
2 4.98464000 -23.38035300
2 1.32676000 -0.16339200
2 1.52875800 -0.32456600
Po P
2 10.66568200 71.99171600
2 9.28375300 143.97187100
2 6.87274900 4.94961500
2 6.32615000 9.74049900
2 5.01327000 -17.42829500
2 4.98464000 -23.38035300
2 1.32676000 -0.16339200
2 1.52875800 -0.32456600
Po D
2 8.21486600 36.37838300
2 8.00869600 54.56271500
2 5.05522700 9.88949900
2 4.78255300 14.69387700
2 5.01327000 -17.42829500
2 4.98464000 -23.38035300
2 1.32676000 -0.16339200
2 1.52875800 -0.32456600
end
ecp "At_Def2-ECP"
At nelec 60
At ul
2 5.81216300 19.87019800
2 5.75371500 26.41645200
2 2.51347200 0.99497000
2 2.53626100 1.49070100
At S
2 30.20083200 49.95715800
2 13.61230600 283.21037100
2 8.52934000 62.28105200
2 5.81216300 -19.87019800
2 5.75371500 -26.41645200
2 2.51347200 -0.99497000
2 2.53626100 -1.49070100
At P
2 10.85406500 71.98237100
2 9.46822900 143.90353200
2 7.03111400 4.87175900
2 6.14385800 8.98305900
2 5.81216300 -19.87019800
2 5.75371500 -26.41645200
2 2.51347200 -0.99497000
2 2.53626100 -1.49070100
At D
2 8.31351500 36.36323700
2 7.99896500 54.54897000
2 5.17996600 9.77628500
2 4.94222600 14.26475500
2 5.81216300 -19.87019800
2 5.75371500 -26.41645200
2 2.51347200 -0.99497000
2 2.53626100 -1.49070100
end
ecp "Rn_Def2-ECP"
Rn nelec 60
Rn ul
2 6.34857100 21.79729000
2 6.29594900 28.94680500
2 2.88211800 1.44736500
2 2.90804800 2.17796400
Rn S
2 30.15124200 49.96555100
2 14.52124100 283.07000000
2 8.05203800 62.00287000
2 6.34857100 -21.79729000
2 6.29594900 -28.94680500
2 2.88211800 -1.44736500
2 2.90804800 -2.17796400
Rn P
2 11.00994200 71.96911900
2 9.61762500 143.86055900
2 7.33600800 4.71476100
2 6.40625300 9.01306500
2 6.34857100 -21.79729000
2 6.29594900 -28.94680500
2 2.88211800 -1.44736500
2 2.90804800 -2.17796400
Rn D
2 8.36922000 36.36836500
2 8.11697500 54.55176100
2 5.35365600 9.63448700
2 5.09721200 14.38790200
2 6.34857100 -21.79729000
2 6.29594900 -28.94680500
2 2.88211800 -1.44736500
2 2.90804800 -2.17796400
end
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