Couty-Hall Modified LANL2DZ Basis Sets
for Transition Metals in Gaussian Format
H
He
Li
Be
B
C
N
O
F
Ne
Na
Mg
Al
Si
P
S
Cl
Ar
K
Ca
Sc
Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn
Ga
Ge
As
Se
Br
Kr
Rb
Sr
Y
Zr
Nb
Mo
Tc
Ru
Rh
Pd
Ag
Cd
In
Sn
Sb
Te
I
Xe
Cs
Ba
Hf
Ta
W
Re
Os
Ir
Pt
Au
Hg
Tl
Pb
Bi
Po
At
Rn
Ce
Pr
Nd
Pm
Sm
Eu
Gd
Tb
Dy
Ho
Er
Tm
Yb
Th
Pa
U
Np
Pu
Am
Cm
Bk
Cf
Es
Fm
Md
No
Fr
Ra
Ac
Rf
Db
Sg
Bh
Hs
Mt
Ds
Rg
Lu
Lr
Last Updated on March 25, 2011
The Couty-Hall modified LANL2DZ basis sets for transition metals with an optimized outer p function are provided below for the elements with a light gray background in the periodic table.
Sc 0
S 3 1.00
0.3717000000D+01 -0.3926292000D+00
0.1097000000D+01 0.7147339000D+00
0.4164000000D+00 0.5509400000D+00
S 4 1.00
0.3717000000D+01 0.2197446000D+00
0.1097000000D+01 -0.4546067000D+00
0.4164000000D+00 -0.6938181000D+00
0.7610000000D-01 0.1126017000D+01
S 1 1.00
0.2840000000D-01 0.1000000000D+01
P 3 1.00
0.1040000000D+02 -0.4926150000D-01
0.1311000000D+01 0.6071965000D+00
0.4266000000D+00 0.4917582000D+00
P 4 1.00
0.1040000000D+02 0.1108427000D-01
0.1311000000D+01 -0.1659071800D+00
0.4266000000D+00 -0.5004602000D-01
0.4700000000D-01 0.9630524400D+00
P 1 1.00
0.1400000000D-01 0.1000000000D+01
D 4 1.00
0.1513000000D+02 0.3792910000D-01
0.4205000000D+01 0.1738360000D+00
0.1303000000D+01 0.4268057000D+00
0.3680000000D+00 0.6238539000D+00
D 1 1.00
0.8120000000D-01 0.1000000000D+01
****
Ti 0
S 3 1.00
0.4372000000D+01 -0.3637098000D+00
0.1098000000D+01 0.8184533000D+00
0.4178000000D+00 0.4184526000D+00
S 4 1.00
0.4372000000D+01 0.2049027000D+00
0.1098000000D+01 -0.5575413000D+00
0.4178000000D+00 -0.5893652000D+00
0.8720000000D-01 0.1145166000D+01
S 1 1.00
0.3140000000D-01 0.1000000000D+01
P 3 1.00
0.1252000000D+02 -0.4569080000D-01
0.1491000000D+01 0.6203313000D+00
0.4859000000D+00 0.4765329000D+00
P 4 1.00
0.1252000000D+02 0.1011601000D-01
0.1491000000D+01 -0.1679839800D+00
0.4859000000D+00 -0.3888326000D-01
0.5300000000D-01 0.9502233100D+00
P 1 1.00
0.1600000000D-01 0.1000000000D+01
D 4 1.00
0.2021000000D+02 0.3416820000D-01
0.5495000000D+01 0.1710006000D+00
0.1699000000D+01 0.4405849000D+00
0.4840000000D+00 0.6114246000D+00
D 1 1.00
0.1157000000D+00 0.1000000000D+01
****
V 0
S 3 1.00
0.4590000000D+01 -0.4277302000D+00
0.1493000000D+01 0.7069691000D+00
0.5570000000D+00 0.5895813000D+00
S 4 1.00
0.4590000000D+01 0.2501081000D+00
0.1493000000D+01 -0.4697777000D+00
0.5570000000D+00 -0.7129415000D+00
0.9750000000D-01 0.1100657000D+01
S 1 1.00
0.3420000000D-01 0.1000000000D+01
P 3 1.00
0.1376000000D+02 -0.4823120000D-01
0.1712000000D+01 0.6141161000D+00
0.5587000000D+00 0.4838342000D+00
P 4 1.00
0.1376000000D+02 0.9934190000D-02
0.1712000000D+01 -0.1551097000D+00
0.5587000000D+00 -0.3760528000D-01
0.5900000000D-01 0.9345457200D+00
P 1 1.00
0.1800000000D-01 0.1000000000D+01
D 4 1.00
0.2570000000D+02 0.3310330000D-01
0.6530000000D+01 0.1795753000D+00
0.2078000000D+01 0.4373062000D+00
0.6243000000D+00 0.5984860000D+00
D 1 1.00
0.1542000000D+00 0.1000000000D+01
****
Cr 0
S 3 1.00
0.5361000000D+01 -0.3805689000D+00
0.1449000000D+01 0.7795625000D+00
0.5496000000D+00 0.4730777000D+00
S 4 1.00
0.5361000000D+01 0.2203111000D+00
0.1449000000D+01 -0.5423391000D+00
0.5496000000D+00 -0.6047716000D+00
0.1052000000D+00 0.1113666000D+01
S 1 1.00
0.3640000000D-01 0.1000000000D+01
P 3 1.00
0.1642000000D+02 -0.4613970000D-01
0.1914000000D+01 0.6109965000D+00
0.6241000000D+00 0.4859635000D+00
P 4 1.00
0.1642000000D+02 0.9460730000D-02
0.1914000000D+01 -0.1530863800D+00
0.6241000000D+00 -0.3827185000D-01
0.6300000000D-01 0.9225467300D+00
P 1 1.00
0.1900000000D-01 0.1000000000D+01
D 4 1.00
0.2895000000D+02 0.3377870000D-01
0.7708000000D+01 0.1780345000D+00
0.2495000000D+01 0.4370008000D+00
0.7655000000D+00 0.5941795000D+00
D 1 1.00
0.1889000000D+00 0.1000000000D+01
****
Mn 0
S 3 1.00
0.5914000000D+01 -0.3764508000D+00
0.1605000000D+01 0.7724789000D+00
0.6260000000D+00 0.4769346000D+00
S 4 1.00
0.5914000000D+01 0.2119966000D+00
0.1605000000D+01 -0.5199472000D+00
0.6260000000D+00 -0.5857681000D+00
0.1115000000D+00 0.1100396000D+01
S 1 1.00
0.3800000000D-01 0.1000000000D+01
P 3 1.00
0.1820000000D+02 -0.4479010000D-01
0.2141000000D+01 0.6260311000D+00
0.7009000000D+00 0.4696329000D+00
P 4 1.00
0.1820000000D+02 0.8251600000D-02
0.2141000000D+01 -0.1409427500D+00
0.7009000000D+00 -0.3167127000D-01
0.6900000000D-01 0.8990942500D+00
P 1 1.00
0.2100000000D-01 0.1000000000D+01
D 4 1.00
0.3227000000D+02 0.3415800000D-01
0.8875000000D+01 0.1761105000D+00
0.2890000000D+01 0.4394298000D+00
0.8761000000D+00 0.5943271000D+00
D 1 1.00
0.2120000000D+00 0.1000000000D+01
****
Fe 0
S 3 1.00
0.6422000000D+01 -0.3927882000D+00
0.1826000000D+01 0.7712643000D+00
0.7135000000D+00 0.4920228000D+00
S 4 1.00
0.6422000000D+01 0.1786877000D+00
0.1826000000D+01 -0.4194032000D+00
0.7135000000D+00 -0.4568185000D+00
0.1021000000D+00 0.1103505000D+01
S 1 1.00
0.3630000000D-01 0.1000000000D+01
P 3 1.00
0.1948000000D+02 -0.4702820000D-01
0.2389000000D+01 0.6248841000D+00
0.7795000000D+00 0.4722542000D+00
P 4 1.00
0.1948000000D+02 0.8954160000D-02
0.2389000000D+01 -0.1449986400D+00
0.7795000000D+00 -0.2959800000D-01
0.7400000000D-01 0.9118691300D+00
P 1 1.00
0.2200000000D-01 0.1000000000D+01
D 4 1.00
0.3708000000D+02 0.3290000000D-01
0.1010000000D+02 0.1787418000D+00
0.3220000000D+01 0.4487657000D+00
0.9628000000D+00 0.5876361000D+00
D 1 1.00
0.2262000000D+00 0.1000000000D+01
****
Co 0
S 3 1.00
0.7176000000D+01 -0.3856734000D+00
0.2009000000D+01 0.7453116000D+00
0.8055000000D+00 0.5091819000D+00
S 4 1.00
0.7176000000D+01 0.1736161000D+00
0.2009000000D+01 -0.3970442000D+00
0.8055000000D+00 -0.4630622000D+00
0.1070000000D+00 0.1089965000D+01
S 1 1.00
0.3750000000D-01 0.1000000000D+01
P 3 1.00
0.2139000000D+02 -0.4804130000D-01
0.2650000000D+01 0.6222337000D+00
0.8619000000D+00 0.4758042000D+00
P 4 1.00
0.2139000000D+02 0.8130530000D-02
0.2650000000D+01 -0.1274884900D+00
0.8619000000D+00 -0.3399214000D-01
0.8000000000D-01 0.8735707500D+00
P 1 1.00
0.2300000000D-01 0.1000000000D+01
D 4 1.00
0.3925000000D+02 0.3615410000D-01
0.1078000000D+02 0.1896744000D+00
0.3496000000D+01 0.4524981000D+00
0.1066000000D+01 0.5710427000D+00
D 1 1.00
0.2606000000D+00 0.1000000000D+01
****
Ni 0
S 3 1.00
0.7620000000D+01 -0.4082550000D+00
0.2294000000D+01 0.7455308000D+00
0.8760000000D+00 0.5325721000D+00
S 4 1.00
0.7620000000D+01 0.1872591000D+00
0.2294000000D+01 -0.3966964000D+00
0.8760000000D+00 -0.4954003000D+00
0.1153000000D+00 0.1084434000D+01
S 1 1.00
0.3960000000D-01 0.1000000000D+01
P 3 1.00
0.2366000000D+02 -0.4815580000D-01
0.2893000000D+01 0.6258473000D+00
0.9435000000D+00 0.4715158000D+00
P 4 1.00
0.2366000000D+02 0.7131470000D-02
0.2893000000D+01 -0.1089909500D+00
0.9435000000D+00 -0.4615260000D-01
0.8400000000D-01 0.8025519700D+00
P 1 1.00
0.2400000000D-01 0.1000000000D+01
D 4 1.00
0.4272000000D+02 0.3726990000D-01
0.1176000000D+02 0.1956103000D+00
0.3817000000D+01 0.4561273000D+00
0.1169000000D+01 0.5621587000D+00
D 1 1.00
0.2836000000D+00 0.1000000000D+01
****
Cu 0
S 3 1.00
0.8176000000D+01 -0.4210260000D+00
0.2568000000D+01 0.7385924000D+00
0.9587000000D+00 0.5525692000D+00
S 4 1.00
0.8176000000D+01 0.1787665000D+00
0.2568000000D+01 -0.3592273000D+00
0.9587000000D+00 -0.4704825000D+00
0.1153000000D+00 0.1080741000D+01
S 1 1.00
0.3960000000D-01 0.1000000000D+01
P 3 1.00
0.2563000000D+02 -0.4891730000D-01
0.3166000000D+01 0.6272854000D+00
0.1023000000D+01 0.4716188000D+00
P 4 1.00
0.2563000000D+02 0.7662860000D-02
0.3166000000D+01 -0.1180690800D+00
0.1023000000D+01 -0.3073332000D-01
0.8600000000D-01 0.8698353200D+00
P 1 1.00
0.2400000000D-01 0.1000000000D+01
D 4 1.00
0.4134000000D+02 0.4654240000D-01
0.1142000000D+02 0.2227824000D+00
0.3839000000D+01 0.4539059000D+00
0.1230000000D+01 0.5314769000D+00
D 1 1.00
0.3102000000D+00 0.1000000000D+01
****
Y 0
S 3 1.00
0.1751000000D+01 -0.1161790000D+01
0.1143000000D+01 0.1295888000D+01
0.3581000000D+00 0.7115125000D+00
S 4 1.00
0.1751000000D+01 0.9683123000D+00
0.1143000000D+01 -0.1134637000D+01
0.3581000000D+00 -0.1191405000D+01
0.1058000000D+00 0.9281063000D+00
S 1 1.00
0.3180000000D-01 0.1000000000D+01
P 3 1.00
0.3884000000D+01 -0.8206010000D-01
0.7660000000D+00 0.6756413000D+00
0.2890000000D+00 0.4195482000D+00
P 4 1.00
0.3884000000D+01 0.2507810000D-01
0.7660000000D+00 -0.2548121700D+00
0.2890000000D+00 -0.1018642900D+00
0.6290000000D-01 0.7523223700D+00
P 1 1.00
0.2230000000D-01 0.1000000000D+01
D 3 1.00
0.1523000000D+01 0.1074843000D+00
0.5634000000D+00 0.4563954000D+00
0.1834000000D+00 0.6039855000D+00
D 1 1.00
0.5690000000D-01 0.1000000000D+01
****
Zr 0
S 3 1.00
0.1976000000D+01 -0.9206745000D+00
0.1154000000D+01 0.1092903000D+01
0.3910000000D+00 0.6795621000D+00
S 4 1.00
0.1976000000D+01 0.7506060000D+00
0.1154000000D+01 -0.9810826000D+00
0.3910000000D+00 -0.1022515000D+01
0.1001000000D+00 0.1086004000D+01
S 1 1.00
0.3340000000D-01 0.1000000000D+01
P 3 1.00
0.4192000000D+01 -0.9425540000D-01
0.8764000000D+00 0.6783675000D+00
0.3263000000D+00 0.4246618000D+00
P 4 1.00
0.4192000000D+01 0.2948950000D-01
0.8764000000D+00 -0.2630061500D+00
0.3263000000D+00 -0.9735154000D-01
0.7240000000D-01 0.7511517800D+00
P 1 1.00
0.2430000000D-01 0.1000000000D+01
D 3 1.00
0.2269000000D+01 0.5997410000D-01
0.7855000000D+00 0.4734158000D+00
0.2615000000D+00 0.6117178000D+00
D 1 1.00
0.8020000000D-01 0.1000000000D+01
****
Nb 0
S 3 1.00
0.2182000000D+01 -0.8846144000D+00
0.1209000000D+01 0.1103378000D+01
0.4165000000D+00 0.6298776000D+00
S 4 1.00
0.2182000000D+01 0.7790287000D+00
0.1209000000D+01 -0.1075279000D+01
0.4165000000D+00 -0.1150601000D+01
0.1454000000D+00 0.9969155000D+00
S 1 1.00
0.3920000000D-01 0.1000000000D+01
P 3 1.00
0.4519000000D+01 -0.8173030000D-01
0.9406000000D+00 0.6995115000D+00
0.3492000000D+00 0.3980996000D+00
P 4 1.00
0.4519000000D+01 0.2556282000D-01
0.9406000000D+00 -0.2776209400D+00
0.3492000000D+00 -0.6220852000D-01
0.7520000000D-01 0.7741450700D+00
P 1 1.00
0.2470000000D-01 0.1000000000D+01
D 3 1.00
0.3466000000D+01 0.3159830000D-01
0.9938000000D+00 0.4834306000D+00
0.3350000000D+00 0.6164893000D+00
D 1 1.00
0.1024000000D+00 0.1000000000D+01
****
Mo 0
S 3 1.00
0.2361000000D+01 -0.9121760000D+00
0.1309000000D+01 0.1147745000D+01
0.4500000000D+00 0.6097109000D+00
S 4 1.00
0.2361000000D+01 0.8139259000D+00
0.1309000000D+01 -0.1136008000D+01
0.4500000000D+00 -0.1161159000D+01
0.1681000000D+00 0.1006479000D+01
S 1 1.00
0.4230000000D-01 0.1000000000D+01
P 3 1.00
0.4895000000D+01 -0.9082580000D-01
0.1044000000D+01 0.7042899000D+00
0.3877000000D+00 0.3973179000D+00
P 4 1.00
0.4895000000D+01 0.2754991000D-01
0.1044000000D+01 -0.2707449600D+00
0.3877000000D+00 -0.4916928000D-01
0.7800000000D-01 0.7801960100D+00
P 1 1.00
0.2470000000D-01 0.1000000000D+01
D 3 1.00
0.2993000000D+01 0.5270630000D-01
0.1063000000D+01 0.5003907000D+00
0.3721000000D+00 0.5794024000D+00
D 1 1.00
0.1178000000D+00 0.1000000000D+01
****
Tc 0
S 3 1.00
0.2342000000D+01 -0.1491178000D+01
0.1634000000D+01 0.1674904000D+01
0.5094000000D+00 0.6573006000D+00
S 4 1.00
0.2342000000D+01 0.1352400000D+01
0.1634000000D+01 -0.1621630000D+01
0.5094000000D+00 -0.1146377000D+01
0.1706000000D+00 0.9859190000D+00
S 1 1.00
0.4350000000D-01 0.1000000000D+01
P 3 1.00
0.5278000000D+01 -0.9954190000D-01
0.1156000000D+01 0.7081544000D+00
0.4302000000D+00 0.3973571000D+00
P 4 1.00
0.5278000000D+01 0.2857053000D-01
0.1156000000D+01 -0.2551873000D+00
0.4302000000D+00 -0.6471027000D-01
0.8950000000D-01 0.7458897000D+00
P 1 1.00
0.2460000000D-01 0.1000000000D+01
D 3 1.00
0.4632000000D+01 0.2687240000D-01
0.1279000000D+01 0.5073089000D+00
0.4425000000D+00 0.5911381000D+00
D 1 1.00
0.1364000000D+00 0.1000000000D+01
****
Ru 0
S 3 1.00
0.2565000000D+01 -0.1043106000D+01
0.1508000000D+01 0.1331479000D+01
0.5129000000D+00 0.5613065000D+00
S 4 1.00
0.2565000000D+01 0.8770128000D+00
0.1508000000D+01 -0.1263466000D+01
0.5129000000D+00 -0.8384987000D+00
0.1362000000D+00 0.1063777000D+01
S 1 1.00
0.4170000000D-01 0.1000000000D+01
P 3 1.00
0.4859000000D+01 -0.9457550000D-01
0.1219000000D+01 0.7434798000D+00
0.4413000000D+00 0.3668144000D+00
P 4 1.00
0.4859000000D+01 0.2740523000D-01
0.1219000000D+01 -0.2772674000D+00
0.4413000000D+00 -0.1280913000D-01
0.8300000000D-01 0.8156640000D+00
P 1 1.00
0.2500000000D-01 0.1000000000D+01
D 3 1.00
0.4195000000D+01 0.4857290000D-01
0.1377000000D+01 0.5105223000D+00
0.4828000000D+00 0.5730028000D+00
D 1 1.00
0.1501000000D+00 0.1000000000D+01
****
Rh 0
S 3 1.00
0.2646000000D+01 -0.1355408000D+01
0.1751000000D+01 0.1611223000D+01
0.5713000000D+00 0.5893814000D+00
S 4 1.00
0.2646000000D+01 0.1147214000D+01
0.1751000000D+01 -0.1494352000D+01
0.5713000000D+00 -0.8589704000D+00
0.1438000000D+00 0.1029724000D+01
S 1 1.00
0.4280000000D-01 0.1000000000D+01
P 3 1.00
0.5440000000D+01 -0.9876990000D-01
0.1329000000D+01 0.7433595000D+00
0.4845000000D+00 0.3668462000D+00
P 4 1.00
0.5440000000D+01 0.2587041000D-01
0.1329000000D+01 -0.2494065600D+00
0.4845000000D+00 -0.2125155000D-01
0.8690000000D-01 0.7765097700D+00
P 1 1.00
0.2570000000D-01 0.1000000000D+01
D 3 1.00
0.3669000000D+01 0.7600590000D-01
0.1423000000D+01 0.5158852000D+00
0.5091000000D+00 0.5436585000D+00
D 1 1.00
0.1610000000D+00 0.1000000000D+01
****
Pd 0
S 3 1.00
0.2787000000D+01 -0.1610239000D+01
0.1965000000D+01 0.1848984000D+01
0.6243000000D+00 0.6037492000D+00
S 4 1.00
0.2787000000D+01 0.1354078000D+01
0.1965000000D+01 -0.1678085000D+01
0.6243000000D+00 -0.8559381000D+00
0.1496000000D+00 0.1020030000D+01
S 1 1.00
0.4360000000D-01 0.1000000000D+01
P 3 1.00
0.5999000000D+01 -0.1034910000D+00
0.1443000000D+01 0.7456952000D+00
0.5264000000D+00 0.3656494000D+00
P 4 1.00
0.5999000000D+01 0.2670153000D-01
0.1443000000D+01 -0.2457828800D+00
0.5264000000D+00 -0.1426049000D-01
0.8990000000D-01 0.7898110300D+00
P 1 1.00
0.2620000000D-01 0.1000000000D+01
D 3 1.00
0.6091000000D+01 0.3761460000D-01
0.1719000000D+01 0.5200479000D+00
0.6056000000D+00 0.5706071000D+00
D 1 1.00
0.1883000000D+00 0.1000000000D+01
****
Ag 0
S 3 1.00
0.2950000000D+01 -0.1791056000D+01
0.2149000000D+01 0.2024457000D+01
0.6684000000D+00 0.6072839000D+00
S 4 1.00
0.2950000000D+01 0.1014112000D+01
0.2149000000D+01 -0.1241397000D+01
0.6684000000D+00 -0.4901427000D+00
0.9970000000D-01 0.1112838000D+01
S 1 1.00
0.3470000000D-01 0.1000000000D+01
P 3 1.00
0.6553000000D+01 -0.1079117000D+00
0.1565000000D+01 0.7403645000D+00
0.5748000000D+00 0.3721008000D+00
P 4 1.00
0.6553000000D+01 0.2492651000D-01
0.1565000000D+01 -0.2176319600D+00
0.5748000000D+00 -0.9968790000D-02
0.8330000000D-01 0.8066358800D+00
P 1 1.00
0.2520000000D-01 0.1000000000D+01
D 3 1.00
0.3391000000D+01 0.1396938000D+00
0.1599000000D+01 0.4744421000D+00
0.6282000000D+00 0.5156311000D+00
D 1 1.00
0.2108000000D+00 0.1000000000D+01
****
La 0
S 3 1.00
0.9167000000D+00 -0.3024075000D+01
0.7427000000D+00 0.3297148000D+01
0.2237000000D+00 0.5513542000D+00
S 4 1.00
0.9167000000D+00 0.2691024000D+01
0.7427000000D+00 -0.3047436000D+01
0.2237000000D+00 -0.1103021000D+01
0.7920000000D-01 0.1194186000D+01
S 1 1.00
0.2390000000D-01 0.1000000000D+01
P 3 1.00
0.1554000000D+01 -0.1817168000D+00
0.5622000000D+00 0.6632226000D+00
0.2239000000D+00 0.5029782000D+00
P 4 1.00
0.1554000000D+01 0.6520690000D-01
0.5622000000D+00 -0.2923982700D+00
0.2239000000D+00 -0.1489021900D+00
0.4830000000D-01 0.8027785600D+00
P 1 1.00
0.1790000000D-01 0.1000000000D+01
D 2 1.00
0.4524000000D+00 0.4468051000D+00
0.1602000000D+00 0.6543493000D+00
D 1 1.00
0.5310000000D-01 0.1000000000D+01
****
Hf 0
S 3 1.00
0.1950000000D+01 -0.1226085000D+01
0.1183000000D+01 0.1569507000D+01
0.3897000000D+00 0.4933412000D+00
S 4 1.00
0.1950000000D+01 0.1077838000D+01
0.1183000000D+01 -0.1501086000D+01
0.3897000000D+00 -0.1198218000D+01
0.1656000000D+00 0.1229030000D+01
S 1 1.00
0.4240000000D-01 0.1000000000D+01
P 3 1.00
0.1972000000D+01 -0.6323467000D+00
0.1354000000D+01 0.1046516000D+01
0.4134000000D+00 0.5801670000D+00
P 4 1.00
0.1972000000D+01 0.2057732600D+00
0.1354000000D+01 -0.3665068800D+00
0.4134000000D+00 -0.1772287200D+00
0.8040000000D-01 0.7408025000D+00
P 1 1.00
0.2740000000D-01 0.1000000000D+01
D 2 1.00
0.8226000000D+00 0.4490405000D+00
0.2585000000D+00 0.6723891000D+00
D 1 1.00
0.7620000000D-01 0.1000000000D+01
****
Ta 0
S 3 1.00
0.2044000000D+01 -0.1310478000D+01
0.1267000000D+01 0.1657992000D+01
0.4157000000D+00 0.4848337000D+00
S 4 1.00
0.2044000000D+01 0.1189732000D+01
0.1267000000D+01 -0.1665046000D+01
0.4157000000D+00 -0.1056334000D+01
0.1671000000D+00 0.1184065000D+01
S 1 1.00
0.4820000000D-01 0.1000000000D+01
P 3 1.00
0.2565000000D+01 -0.2917238000D+00
0.1229000000D+01 0.7570649000D+00
0.4244000000D+00 0.5240081000D+00
P 4 1.00
0.2565000000D+01 0.9520789000D-01
0.1229000000D+01 -0.2857388300D+00
0.4244000000D+00 -0.1387462400D+00
0.8400000000D-01 0.7660282800D+00
P 1 1.00
0.2800000000D-01 0.1000000000D+01
D 2 1.00
0.8948000000D+00 0.4731072000D+00
0.2989000000D+00 0.6399200000D+00
D 1 1.00
0.9350000000D-01 0.1000000000D+01
****
W 0
S 3 1.00
0.2137000000D+01 -0.1391615000D+01
0.1347000000D+01 0.1751026000D+01
0.4366000000D+00 0.4694647000D+00
S 4 1.00
0.2137000000D+01 0.1298509000D+01
0.1347000000D+01 -0.1810243000D+01
0.4366000000D+00 -0.1084453000D+01
0.1883000000D+00 0.1258062000D+01
S 1 1.00
0.5180000000D-01 0.1000000000D+01
P 3 1.00
0.3005000000D+01 -0.2405563000D+00
0.1228000000D+01 0.7364092000D+00
0.4415000000D+00 0.4881487000D+00
P 4 1.00
0.3005000000D+01 0.7783880000D-01
0.1228000000D+01 -0.2840212900D+00
0.4415000000D+00 -0.1161480100D+00
0.9000000000D-01 0.7645931200D+00
P 1 1.00
0.2800000000D-01 0.1000000000D+01
D 2 1.00
0.9519000000D+00 0.4985265000D+00
0.3270000000D+00 0.6111110000D+00
D 1 1.00
0.1054000000D+00 0.1000000000D+01
****
Re 0
S 3 1.00
0.2185000000D+01 -0.1622373000D+01
0.1451000000D+01 0.1993865000D+01
0.4585000000D+00 0.4531166000D+00
S 4 1.00
0.2185000000D+01 0.1545975000D+01
0.1451000000D+01 -0.2075893000D+01
0.4585000000D+00 -0.1192240000D+01
0.2314000000D+00 0.1227286000D+01
S 1 1.00
0.5660000000D-01 0.1000000000D+01
P 3 1.00
0.3358000000D+01 -0.2318667000D+00
0.1271000000D+01 0.7458683000D+00
0.4644000000D+00 0.4632686000D+00
P 4 1.00
0.3358000000D+01 0.7220640000D-01
0.1271000000D+01 -0.2811099500D+00
0.4644000000D+00 -0.8502109000D-01
0.8900000000D-01 0.7677496500D+00
P 1 1.00
0.2800000000D-01 0.1000000000D+01
D 2 1.00
0.1116000000D+01 0.4689888000D+00
0.4267000000D+00 0.6209591000D+00
D 1 1.00
0.1378000000D+00 0.1000000000D+01
****
Os 0
S 3 1.00
0.2222000000D+01 -0.1653804000D+01
0.1496000000D+01 0.2067030000D+01
0.4774000000D+00 0.4232017000D+00
S 4 1.00
0.2222000000D+01 0.1604697000D+01
0.1496000000D+01 -0.2212039000D+01
0.4774000000D+00 -0.1130121000D+01
0.2437000000D+00 0.1265455000D+01
S 1 1.00
0.5830000000D-01 0.1000000000D+01
P 3 1.00
0.2518000000D+01 -0.4177345000D+00
0.1460000000D+01 0.9434947000D+00
0.4923000000D+00 0.4672976000D+00
P 4 1.00
0.2518000000D+01 0.1264627900D+00
0.1460000000D+01 -0.3298170900D+00
0.4923000000D+00 -0.9451131000D-01
0.9800000000D-01 0.7238295900D+00
P 1 1.00
0.2900000000D-01 0.1000000000D+01
D 2 1.00
0.1183000000D+01 0.4838470000D+00
0.4492000000D+00 0.6079573000D+00
D 1 1.00
0.1463000000D+00 0.1000000000D+01
****
Ir 0
S 3 1.00
0.2350000000D+01 -0.1678464000D+01
0.1582000000D+01 0.2095255000D+01
0.5018000000D+00 0.4162934000D+00
S 4 1.00
0.2350000000D+01 0.1646447000D+01
0.1582000000D+01 -0.2274815000D+01
0.5018000000D+00 -0.1049436000D+01
0.2500000000D+00 0.1216779000D+01
S 1 1.00
0.5980000000D-01 0.1000000000D+01
P 3 1.00
0.2792000000D+01 -0.3889212000D+00
0.1541000000D+01 0.9077516000D+00
0.5285000000D+00 0.4691443000D+00
P 4 1.00
0.2792000000D+01 0.1204123500D+00
0.1541000000D+01 -0.3272359500D+00
0.5285000000D+00 -0.7907718000D-01
0.9800000000D-01 0.7632532200D+00
P 1 1.00
0.2900000000D-01 0.1000000000D+01
D 2 1.00
0.1240000000D+01 0.5087022000D+00
0.4647000000D+00 0.5862102000D+00
D 1 1.00
0.1529000000D+00 0.1000000000D+01
****
Pt 0
S 3 1.00
0.2547000000D+01 -0.1473918000D+01
0.1614000000D+01 0.1911572000D+01
0.5167000000D+00 0.3922319000D+00
S 4 1.00
0.2547000000D+01 0.1438817000D+01
0.1614000000D+01 -0.2091182000D+01
0.5167000000D+00 -0.1092132000D+01
0.2651000000D+00 0.1342660000D+01
S 1 1.00
0.5800000000D-01 0.1000000000D+01
P 3 1.00
0.2911000000D+01 -0.5247438000D+00
0.1836000000D+01 0.9671884000D+00
0.5982000000D+00 0.5438632000D+00
P 4 1.00
0.2911000000D+01 0.1702966400D+00
0.1836000000D+01 -0.3510369500D+00
0.5982000000D+00 -0.1010735800D+00
0.9960000000D-01 0.7803291700D+00
P 1 1.00
0.2900000000D-01 0.1000000000D+01
D 2 1.00
0.1243000000D+01 0.5598150000D+00
0.4271000000D+00 0.5511090000D+00
D 1 1.00
0.1370000000D+00 0.1000000000D+01
****
Au 0
S 3 1.00
0.2809000000D+01 -0.1202156000D+01
0.1595000000D+01 0.1674158000D+01
0.5327000000D+00 0.3526593000D+00
S 4 1.00
0.2809000000D+01 0.1160848000D+01
0.1595000000D+01 -0.1864285000D+01
0.5327000000D+00 -0.1035623000D+01
0.2826000000D+00 0.1306440000D+01
S 1 1.00
0.5980000000D-01 0.1000000000D+01
P 3 1.00
0.3684000000D+01 -0.2802681000D+00
0.1666000000D+01 0.7818398000D+00
0.5989000000D+00 0.4804776000D+00
P 4 1.00
0.3684000000D+01 0.7934225000D-01
0.1666000000D+01 -0.2663019700D+00
0.5989000000D+00 -0.6487433000D-01
0.9770000000D-01 0.7537341400D+00
P 1 1.00
0.2790000000D-01 0.1000000000D+01
D 2 1.00
0.1287000000D+01 0.5844273000D+00
0.4335000000D+00 0.5298161000D+00
D 1 1.00
0.1396000000D+00 0.1000000000D+01
****
All publications or presentations that result from the use of the Couty-Hall modified LANL2DZ basis set should include the following reference:
"Basis Sets for Transition Metals: Optimized Outer p Functions," Marc Couty and Michael B. Hall, J. Comput. Chem., 17, 1359-1370 (1996)
along with the appropriate LANL2DZ reference for the Effective Core Potential (ECP).
