/usr/share/nwchem/libraries/lanl2tz is in nwchem-data 6.6+r27746-2.
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# Elements References
# -------- ----------
# Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re Os Ir Pt Au Hg: P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 299 (1985).
# Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re Os Ir Pt Au Hg: L.E. Roy, P.J. Hay, and R.L. Martin, J. Chem. Theory Comput. 4, 1029 (2008).
#
basis "Sc_LANL2TZ" SPHERICAL
Sc S
3.7170000 1.0000000
Sc S
1.0970000 1.0000000
Sc S
0.4164000 1.0000000
Sc S
0.0761000 1.0000000
Sc S
0.0284000 1.0000000
Sc P
10.4000000 1.0000000
Sc P
1.3110000 1.0000000
Sc P
0.4266000 1.0000000
Sc P
0.0470000 1.0000000
Sc P
0.0140000 1.0000000
Sc D
15.1300000 0.0379291
4.2050000 0.1738360
1.3030000 0.4268057
Sc D
0.3680000 1.0000000
Sc D
0.0812000 1.0000000
end
basis "Ti_LANL2TZ" SPHERICAL
Ti S
4.3720000 1.0000000
Ti S
1.0980000 1.0000000
Ti S
0.4178000 1.0000000
Ti S
0.0872000 1.0000000
Ti S
0.0314000 1.0000000
Ti P
12.5200000 1.0000000
Ti P
1.4910000 1.0000000
Ti P
0.4859000 1.0000000
Ti P
0.0530000 1.0000000
Ti P
0.0160000 1.0000000
Ti D
20.2100000 0.0341682
5.4950000 0.1710005
1.6990000 0.4405849
Ti D
0.4840000 1.0000000
Ti D
0.1157000 1.0000000
end
basis "V_LANL2TZ" SPHERICAL
V S
4.5900000 1.0000000
V S
1.4930000 1.0000000
V S
0.5570000 1.0000000
V S
0.0975000 1.0000000
V S
0.0342000 1.0000000
V P
13.7600000 1.0000000
V P
1.7120000 1.0000000
V P
0.5587000 1.0000000
V P
0.0590000 1.0000000
V P
0.0180000 1.0000000
V D
25.7000000 0.0331033
6.5300000 0.1795753
2.0780000 0.4373062
V D
0.6243000 1.0000000
V D
0.1542000 1.0000000
end
basis "Cr_LANL2TZ" SPHERICAL
Cr S
5.3610000 1.0000000
Cr S
1.4490000 1.0000000
Cr S
0.5496000 1.0000000
Cr S
0.1052000 1.0000000
Cr S
0.0364000 1.0000000
Cr P
16.4200000 1.0000000
Cr P
1.9140000 1.0000000
Cr P
0.6241000 1.0000000
Cr P
0.0630000 1.0000000
Cr P
0.0190000 1.0000000
Cr D
28.9500000 0.0337787
7.7080000 0.1780345
2.4950000 0.4370008
Cr D
0.7655000 1.0000000
Cr D
0.1889000 1.0000000
end
basis "Mn_LANL2TZ" SPHERICAL
Mn S
5.9140000 1.0000000
Mn S
1.6050000 1.0000000
Mn S
0.6260000 1.0000000
Mn S
0.1115000 1.0000000
Mn S
0.0380000 1.0000000
Mn P
18.2000000 1.0000000
Mn P
2.1410000 1.0000000
Mn P
0.7009000 1.0000000
Mn P
0.0690000 1.0000000
Mn P
0.0210000 1.0000000
Mn D
32.2700000 0.0341580
8.8750000 0.1761105
2.8900000 0.4394298
Mn D
0.8761000 1.0000000
Mn D
0.2120000 1.0000000
end
basis "Fe_LANL2TZ" SPHERICAL
Fe S
6.4220000 1.0000000
Fe S
1.8260000 1.0000000
Fe S
0.7135000 1.0000000
Fe S
0.1021000 1.0000000
Fe S
0.0363000 1.0000000
Fe P
19.4800000 1.0000000
Fe P
2.3890000 1.0000000
Fe P
0.7795000 1.0000000
Fe P
0.0740000 1.0000000
Fe P
0.0220000 1.0000000
Fe D
37.0800000 0.0329000
10.1000000 0.1787418
3.2200000 0.4487657
Fe D
0.9628000 1.0000000
Fe D
0.2262000 1.0000000
end
basis "Co_LANL2TZ" SPHERICAL
Co S
7.1760000 1.0000000
Co S
2.0090000 1.0000000
Co S
0.8055000 1.0000000
Co S
0.1070000 1.0000000
Co S
0.0375000 1.0000000
Co P
21.3900000 1.0000000
Co P
2.6500000 1.0000000
Co P
0.8619000 1.0000000
Co P
0.0800000 1.0000000
Co P
0.0230000 1.0000000
Co D
39.2500000 0.0361541
10.7800000 0.1896744
3.4960000 0.4524981
Co D
1.0660000 1.0000000
Co D
0.2606000 1.0000000
end
basis "Ni_LANL2TZ" SPHERICAL
Ni S
7.6200000 1.0000000
Ni S
2.2940000 1.0000000
Ni S
0.8760000 1.0000000
Ni S
0.1153000 1.0000000
Ni S
0.0396000 1.0000000
Ni P
23.6600000 1.0000000
Ni P
2.8930000 1.0000000
Ni P
0.9435000 1.0000000
Ni P
0.0840000 1.0000000
Ni P
0.0240000 1.0000000
Ni D
42.7200000 0.0372699
11.7600000 0.1956103
3.8170000 0.4561273
Ni D
1.1690000 1.0000000
Ni D
0.2836000 1.0000000
end
basis "Cu_LANL2TZ" SPHERICAL
Cu S
8.1760000 1.0000000
Cu S
2.5680000 1.0000000
Cu S
0.9587000 1.0000000
Cu S
0.1153000 1.0000000
Cu S
0.0396000 1.0000000
Cu P
25.6300000 1.0000000
Cu P
3.1660000 1.0000000
Cu P
1.0230000 1.0000000
Cu P
0.0860000 1.0000000
Cu P
0.0240000 1.0000000
Cu D
41.3400000 0.0465424
11.4200000 0.2227824
3.8390000 0.4539059
Cu D
1.2300000 1.0000000
Cu D
0.3102000 1.0000000
end
basis "Zn_LANL2TZ" SPHERICAL
Zn S
0.7997000 1.0000000
Zn S
0.1752000 1.0000000
Zn S
0.0556000 1.0000000
Zn P
0.1202000 1.0000000
Zn P
0.0351000 1.0000000
Zn D
68.8500000 0.0258532
18.3200000 0.1651195
5.9220000 0.4468212
Zn D
1.9270000 1.0000000
Zn D
0.5528000 1.0000000
end
basis "Y_LANL2TZ" SPHERICAL
Y S
1.7510000 1.0000000
Y S
1.1430000 1.0000000
Y S
0.3581000 1.0000000
Y S
0.1058000 1.0000000
Y S
0.0318000 1.0000000
Y P
3.8840000 1.0000000
Y P
0.7660000 1.0000000
Y P
0.2890000 1.0000000
Y P
0.0629000 1.0000000
Y P
0.0223000 1.0000000
Y D
1.5230000 0.1074843
0.5634000 0.4563954
Y D
0.1834000 1.0000000
Y D
0.0569000 1.0000000
end
basis "Zr_LANL2TZ" SPHERICAL
Zr S
1.9760000 1.0000000
Zr S
1.1540000 1.0000000
Zr S
0.3910000 1.0000000
Zr S
0.1001000 1.0000000
Zr S
0.0334000 1.0000000
Zr P
4.1920000 1.0000000
Zr P
0.8764000 1.0000000
Zr P
0.2972000 1.0000000
Zr P
0.0724000 1.0000000
Zr P
0.0243000 1.0000000
Zr D
2.2690000 0.0599741
0.7855000 0.4734158
Zr D
0.2615000 1.0000000
Zr D
0.0802000 1.0000000
end
basis "Nb_LANL2TZ" SPHERICAL
Nb S
2.1820000 1.0000000
Nb S
1.2090000 1.0000000
Nb S
0.4165000 1.0000000
Nb S
0.1454000 1.0000000
Nb S
0.0392000 1.0000000
Nb P
4.5190000 1.0000000
Nb P
0.9406000 1.0000000
Nb P
0.3492000 1.0000000
Nb P
0.0752000 1.0000000
Nb P
0.0247000 1.0000000
Nb D
3.4660000 0.0315983
0.9938000 0.4834306
Nb D
0.3350000 1.0000000
Nb D
0.1024000 1.0000000
end
basis "Mo_LANL2TZ" SPHERICAL
Mo S
2.3610000 1.0000000
Mo S
1.3090000 1.0000000
Mo S
0.4500000 1.0000000
Mo S
0.1681000 1.0000000
Mo S
0.0423000 1.0000000
Mo P
4.8950000 1.0000000
Mo P
1.0440000 1.0000000
Mo P
0.3877000 1.0000000
Mo P
0.0780000 1.0000000
Mo P
0.0247000 1.0000000
Mo D
2.9930000 0.0527063
1.0630000 0.5003907
Mo D
0.3721000 1.0000000
Mo D
0.1178000 1.0000000
end
basis "Tc_LANL2TZ" SPHERICAL
Tc S
2.3420000 1.0000000
Tc S
1.6340000 1.0000000
Tc S
0.5094000 1.0000000
Tc S
0.1706000 1.0000000
Tc S
0.0435000 1.0000000
Tc P
5.2780000 1.0000000
Tc P
1.1560000 1.0000000
Tc P
0.4302000 1.0000000
Tc P
0.0895000 1.0000000
Tc P
0.0246000 1.0000000
Tc D
4.6320000 0.0268724
1.2790000 0.5073089
Tc D
0.4425000 1.0000000
Tc D
0.1364000 1.0000000
end
basis "Ru_LANL2TZ" SPHERICAL
Ru S
2.5650000 1.0000000
Ru S
1.5080000 1.0000000
Ru S
0.5129000 1.0000000
Ru S
0.1362000 1.0000000
Ru S
0.0417000 1.0000000
Ru P
4.8590000 1.0000000
Ru P
1.2190000 1.0000000
Ru P
0.4413000 1.0000000
Ru P
0.0830000 1.0000000
Ru P
0.0250000 1.0000000
Ru D
4.1950000 0.0485729
1.3770000 0.5105223
Ru D
0.4828000 1.0000000
Ru D
0.1501000 1.0000000
end
basis "Rh_LANL2TZ" SPHERICAL
Rh S
2.6460000 1.0000000
Rh S
1.7510000 1.0000000
Rh S
0.5713000 1.0000000
Rh S
0.1438000 1.0000000
Rh S
0.0428000 1.0000000
Rh P
5.4400000 1.0000000
Rh P
1.3290000 1.0000000
Rh P
0.4845000 1.0000000
Rh P
0.0869000 1.0000000
Rh P
0.0257000 1.0000000
Rh D
3.6690000 0.0760059
1.4230000 0.5158852
Rh D
0.5091000 1.0000000
Rh D
0.1610000 1.0000000
end
basis "Pd_LANL2TZ" SPHERICAL
Pd S
2.7870000 1.0000000
Pd S
1.9650000 1.0000000
Pd S
0.6243000 1.0000000
Pd S
0.1496000 1.0000000
Pd S
0.0436000 1.0000000
Pd P
5.9990000 1.0000000
Pd P
1.4430000 1.0000000
Pd P
0.5264000 1.0000000
Pd P
0.0899000 1.0000000
Pd P
0.0262000 1.0000000
Pd D
6.0910000 0.0376146
1.7190000 0.5200479
Pd D
0.6056000 1.0000000
Pd D
0.1883000 1.0000000
end
basis "Ag_LANL2TZ" SPHERICAL
Ag S
2.9500000 1.0000000
Ag S
2.1490000 1.0000000
Ag S
0.6684000 1.0000000
Ag S
0.0997000 1.0000000
Ag S
0.0347000 1.0000000
Ag P
6.5530000 1.0000000
Ag P
1.5650000 1.0000000
Ag P
0.5748000 1.0000000
Ag P
0.0833000 1.0000000
Ag P
0.0252000 1.0000000
Ag D
3.3910000 0.1396938
1.5990000 0.4744421
Ag D
0.6282000 1.0000000
Ag D
0.2108000 1.0000000
end
basis "Cd_LANL2TZ" SPHERICAL
Cd S
0.5095000 1.0000000
Cd S
0.1924000 1.0000000
Cd S
0.0544000 1.0000000
Cd P
0.8270000 1.0000000
Cd P
0.1287000 1.0000000
Cd P
0.0405000 1.0000000
Cd D
5.1480000 0.0703071
1.9660000 0.5138427
Cd D
0.7360000 1.0000000
Cd D
0.2479000 1.0000000
end
basis "La_LANL2TZ" SPHERICAL
La S
0.9167000 1.0000000
La S
0.7427000 1.0000000
La S
0.2237000 1.0000000
La S
0.0792000 1.0000000
La S
0.0239000 1.0000000
La P
1.5540000 1.0000000
La P
0.5622000 1.0000000
La P
0.2125000 1.0000000
La P
0.0483000 1.0000000
La P
0.0179000 1.0000000
La D
0.4524000 1.0000000
La D
0.1602000 1.0000000
La D
0.0531000 1.0000000
end
basis "Hf_LANL2TZ" SPHERICAL
Hf S
1.9500000 1.0000000
Hf S
1.1830000 1.0000000
Hf S
0.3897000 1.0000000
Hf S
0.1656000 1.0000000
Hf S
0.0424000 1.0000000
Hf P
1.9720000 1.0000000
Hf P
1.3540000 1.0000000
Hf P
0.3427000 1.0000000
Hf P
0.0804000 1.0000000
Hf P
0.0274000 1.0000000
Hf D
0.8226000 1.0000000
Hf D
0.2585000 1.0000000
Hf D
0.0762000 1.0000000
end
basis "Ta_LANL2TZ" SPHERICAL
Ta S
2.0440000 1.0000000
Ta S
1.2670000 1.0000000
Ta S
0.4157000 1.0000000
Ta S
0.1671000 1.0000000
Ta S
0.0482000 1.0000000
Ta P
2.5650000 1.0000000
Ta P
1.2290000 1.0000000
Ta P
0.4244000 1.0000000
Ta P
0.0840000 1.0000000
Ta P
0.0280000 1.0000000
Ta D
0.8948000 1.0000000
Ta D
0.2989000 1.0000000
Ta D
0.0935000 1.0000000
end
basis "W_LANL2TZ" SPHERICAL
W S
2.1370000 1.0000000
W S
1.3470000 1.0000000
W S
0.4366000 1.0000000
W S
0.1883000 1.0000000
W S
0.0518000 1.0000000
W P
3.0050000 1.0000000
W P
1.2280000 1.0000000
W P
0.4010000 1.0000000
W P
0.0900000 1.0000000
W P
0.0280000 1.0000000
W D
0.9519000 1.0000000
W D
0.3270000 1.0000000
W D
0.1054000 1.0000000
end
basis "Re_LANL2TZ" SPHERICAL
Re S
2.1850000 1.0000000
Re S
1.4510000 1.0000000
Re S
0.4585000 1.0000000
Re S
0.2314000 1.0000000
Re S
0.0566000 1.0000000
Re P
3.3580000 1.0000000
Re P
1.2710000 1.0000000
Re P
0.4644000 1.0000000
Re P
0.0890000 1.0000000
Re P
0.0280000 1.0000000
Re D
1.1160000 1.0000000
Re D
0.4267000 1.0000000
Re D
0.1378000 1.0000000
end
basis "Os_LANL2TZ" SPHERICAL
Os S
2.2220000 1.0000000
Os S
1.4960000 1.0000000
Os S
0.4774000 1.0000000
Os S
0.2437000 1.0000000
Os S
0.0583000 1.0000000
Os P
2.5180000 1.0000000
Os P
1.4600000 1.0000000
Os P
0.4923000 1.0000000
Os P
0.0980000 1.0000000
Os P
0.0290000 1.0000000
Os D
1.1830000 1.0000000
Os D
0.4492000 1.0000000
Os D
0.1463000 1.0000000
end
basis "Ir_LANL2TZ" SPHERICAL
Ir S
2.3500000 1.0000000
Ir S
1.5820000 1.0000000
Ir S
0.5018000 1.0000000
Ir S
0.2500000 1.0000000
Ir S
0.0598000 1.0000000
Ir P
2.7920000 1.0000000
Ir P
1.5410000 1.0000000
Ir P
0.5100000 1.0000000
Ir P
0.0980000 1.0000000
Ir P
0.0290000 1.0000000
Ir D
1.2400000 1.0000000
Ir D
0.4647000 1.0000000
Ir D
0.1529000 1.0000000
end
basis "Pt_LANL2TZ" SPHERICAL
Pt S
2.5470000 1.0000000
Pt S
1.6140000 1.0000000
Pt S
0.5167000 1.0000000
Pt S
0.2651000 1.0000000
Pt S
0.0580000 1.0000000
Pt P
2.9110000 1.0000000
Pt P
1.8360000 1.0000000
Pt P
0.5982000 1.0000000
Pt P
0.0996000 1.0000000
Pt P
0.0290000 1.0000000
Pt D
1.2430000 1.0000000
Pt D
0.4271000 1.0000000
Pt D
0.1370000 1.0000000
end
basis "Au_LANL2TZ" SPHERICAL
Au S
2.8090000 1.0000000
Au S
1.5950000 1.0000000
Au S
0.5327000 1.0000000
Au S
0.2826000 1.0000000
Au S
0.0598000 1.0000000
Au P
3.6840000 1.0000000
Au P
1.6660000 1.0000000
Au P
0.5989000 1.0000000
Au P
0.0977000 1.0000000
Au P
0.0279000 1.0000000
Au D
1.2870000 1.0000000
Au D
0.4335000 1.0000000
Au D
0.1396000 1.0000000
end
basis "Hg_LANL2TZ" SPHERICAL
Hg S
0.5275000 1.0000000
Hg S
0.2334000 1.0000000
Hg S
0.0686100 1.0000000
Hg P
0.6503000 1.0000000
Hg P
0.1368000 1.0000000
Hg P
0.0425600 1.0000000
Hg D
1.4840000 1.0000000
Hg D
0.5605000 1.0000000
Hg D
0.1923000 1.0000000
end
ASSOCIATED_ECP "lanl2dz_ecp"
# Elements References
# -------- ----------
# Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
#
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