/usr/share/nwchem/libraries/cc-pvdz-pp is in nwchem-data 6.6+r27746-2.
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cc-pVDZ-PP EMSL Basis Set Exchange Library 3/15/13 10:19 AM
# Elements References
# -------- ----------
# Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys. 119, 11099 (2003).
# Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and
# M. Dolg, J. Chem. Phys. 119, 11113 (2003).
# Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
basis "Cu_cc-pVDZ-PP" SPHERICAL
Cu S
560.0880000 0.0006370 -0.0001360 -0.0003330
56.6486000 -0.0097350 0.0014010 0.0059300
35.4258000 0.0657930 -0.0131740 -0.0325490
11.0546000 -0.4150350 0.0956950 0.2110710
2.3068200 0.7466110 -0.2118740 -0.7305560
0.9514290 0.4621730 -0.2359440 0.1772420
0.1451840 0.0159830 0.5081150 1.7148730
Cu S
0.0503250 1.0000000
Cu P
70.9739000 0.0036820 -0.0006280 -0.0009100
17.8510000 -0.0821280 0.0165630 0.0299140
4.2467900 0.3753790 -0.0845720 -0.1660940
1.8776000 0.5084090 -0.1412830 -0.2780000
0.7933350 0.2390950 -0.0035710 0.1575840
0.1934760 0.0158500 0.5190050 0.8304880
Cu P
0.0573930 1.0000000
Cu D
60.3804000 0.0175640 -0.0222860
19.1121000 0.0991340 -0.1282740
6.9528800 0.2711710 -0.3627970
2.6099400 0.4061800 -0.3257220
0.9225670 0.3814270 0.3270870
Cu D
0.2836420 1.0000000
Cu F
2.7482000 1.0000000
end
basis "Zn_cc-pVDZ-PP" SPHERICAL
Zn S
629.1260000 0.0005590 -0.0001210 0.0004210
62.9635000 -0.0096800 0.0014890 -0.0051090
39.5791000 0.0623540 -0.0127370 0.0414470
11.9173000 -0.4148790 0.0972460 -0.3416430
2.5082400 0.7544660 -0.2199170 1.4386170
1.0301900 0.4589960 -0.2364740 -0.9824290
0.1540020 0.0116640 0.5812910 -1.1876310
Zn S
0.0527950 1.0000000
Zn P
92.9034000 0.0024880 -0.0004030 -0.0005300
19.7452000 -0.0791360 0.0154470 0.0247430
4.5507300 0.3880590 -0.0843250 -0.1424780
2.0019000 0.5093540 -0.1364890 -0.2340320
0.8438790 0.2245750 0.0008020 0.0921870
0.2033810 0.0126800 0.5157920 0.8377700
Zn P
0.0595720 1.0000000
Zn D
71.2766000 0.0158950 -0.0225160
22.7604000 0.0924540 -0.1333030
8.3236900 0.2594720 -0.3932530
3.1687500 0.4033140 -0.3512140
1.1470300 0.3878340 0.4061710
Zn D
0.3666430 1.0000000
Zn F
3.2168000 1.0000000
end
basis "Ga_cc-pVDZ-PP" SPHERICAL
Ga S
2848.2000000 0.0003620 -0.0000970
420.6640000 0.0021170 -0.0006140
29.8118000 0.1189640 -0.0310690
14.2207000 -0.4617230 0.1267840
2.6764300 0.7515590 -0.2642880
1.1335300 0.4472020 -0.2754710
Ga S
0.2072200 1.0000000
Ga S
0.0732510 1.0000000
Ga P
109.6240000 0.0021010 -0.0002880
21.0855000 -0.0801960 0.0135550
4.9226000 0.3964150 -0.0736290
2.1559100 0.5190760 -0.1208600
0.9019130 0.2075200 -0.0019600
0.2020040 0.0078250 0.4932060
Ga P
0.0574620 1.0000000
Ga D
85.7978000 0.0146680
27.6822000 0.0856210
10.1760000 0.2483360
3.9220800 0.4014140
1.4585800 0.3986040
0.4887600 0.1868980
Ga D
0.1772000 1.0000000
end
basis "Ge_cc-pVDZ-PP" SPHERICAL
Ge S
2611.7400000 0.0006560 -0.0002010
390.0300000 0.0035950 -0.0011760
34.2279000 0.1001260 -0.0291870
15.1072000 -0.4349590 0.1340270
2.9277400 0.7355000 -0.2958060
1.2715900 0.4585920 -0.3087300
Ge S
0.2624970 1.0000000
Ge S
0.0943060 1.0000000
Ge P
108.3790000 0.0026780 -0.0004610
22.6697000 -0.0807630 0.0166580
5.3689700 0.3986760 -0.0917910
2.3602500 0.5230260 -0.1485590
1.0045800 0.1984560 0.0003080
0.2608400 0.0074040 0.5385500
Ge P
0.0792270 1.0000000
Ge D
98.8248000 0.0130960
32.0078000 0.0811490
11.8456000 0.2432460
4.6277200 0.4014740
1.7584400 0.4024370
0.6091920 0.1785400
Ge D
0.2425000 1.0000000
end
basis "As_cc-pVDZ-PP" SPHERICAL
As S
2542.8100000 0.0011370 -0.0003900
381.1690000 0.0060550 -0.0021900
40.2342000 0.0841250 -0.0268530
16.1217000 -0.4052850 0.1368780
3.2018900 0.7129260 -0.3204570
1.4209600 0.4733760 -0.3373910
As S
0.3214430 1.0000000
As S
0.1167350 1.0000000
As P
99.5349000 0.0038570 -0.0007720
24.1195000 -0.0851010 0.0199410
5.8419600 0.4047620 -0.1072100
2.5601000 0.5314780 -0.1722590
1.0930800 0.1840120 0.0087610
0.3184240 0.0057640 0.5697440
As P
0.1009720 1.0000000
As D
113.5090000 0.0119800
36.8872000 0.0795440
13.6893000 0.2367550
5.3896400 0.4015340
2.0804600 0.4066860
0.7375680 0.1731620
As D
0.3078000 1.0000000
end
basis "Se_cc-pVDZ-PP" SPHERICAL
Se S
2609.7204000 0.0018290 -0.0006940
391.5228000 0.0097060 -0.0038660
48.2893000 0.0716060 -0.0248390
16.8019000 -0.3839800 0.1402070
3.5149000 0.6919260 -0.3422800
1.5894000 0.4918930 -0.3645980
Se S
0.3830000 1.0000000
Se S
0.1399000 1.0000000
Se P
100.0192000 0.0047610 -0.0010580
25.8909000 -0.0848990 0.0217090
6.2093000 0.4286550 -0.1262430
2.6613000 0.5430600 -0.1935450
1.0929000 0.1492830 0.0473730
0.3597000 0.0010710 0.5918060
Se P
0.1137000 1.0000000
Se D
128.5080000 0.0110110
41.5212000 0.0778560
15.5182000 0.2328190
6.1608200 0.4017880
2.4113400 0.4089460
0.8719360 0.1680930
Se D
0.3656000 1.0000000
end
basis "Br_cc-pVDZ-PP" SPHERICAL
Br S
2808.6000000 0.0016060 -0.0006350
421.1800000 0.0083930 -0.0034920
50.3457000 0.0695780 -0.0251950
17.9133000 -0.3899080 0.1501130
3.8053100 0.6944970 -0.3662260
1.7496800 0.4913540 -0.3834220
Br S
0.4485550 1.0000000
Br S
0.1644980 1.0000000
Br P
105.7520000 0.0053410 -0.0013080
27.6368000 -0.0830840 0.0229210
6.5965600 0.4477660 -0.1450290
2.7852200 0.5506170 -0.2090370
1.0781200 0.1235000 0.0937300
0.3935370 -0.0037710 0.6050210
Br P
0.1274690 1.0000000
Br D
143.8650000 0.0102370
46.1163000 0.0760830
17.3694000 0.2298070
6.9510700 0.4033470
2.7560700 0.4097280
1.0117800 0.1627900
Br D
0.4291000 1.0000000
end
basis "Kr_cc-pVDZ-PP" SPHERICAL
Kr S
2953.7500000 0.0024390 -0.0010480
443.1400000 0.0128680 -0.0058030
60.2268000 0.0634630 -0.0245890
18.2113000 -0.3849140 0.1562020
4.2286600 0.6677030 -0.3742040
1.9670300 0.5244550 -0.4126360
Kr S
0.5141110 1.0000000
Kr S
0.1898500 1.0000000
Kr P
111.0130000 0.0060670 -0.0016020
29.1923000 -0.0832390 0.0243160
7.0812000 0.4575930 -0.1594620
2.9808900 0.5551010 -0.2199440
1.1049100 0.1106640 0.1369710
0.4287160 -0.0078940 0.6096080
Kr P
0.1428910 1.0000000
Kr D
159.6040000 0.0096730
50.7517000 0.0749540
19.2789000 0.2275310
7.7583600 0.4035260
3.1064900 0.4110820
1.1555800 0.1588670
Kr D
0.5000000 1.0000000
end
basis "Y_cc-pVDZ-PP" SPHERICAL
Y S
29.2935000 0.0066660 -0.0013580 0.0112420
16.6827000 -0.0497340 0.0123920 -0.0574010
10.4235000 0.1315590 -0.0375720 0.1106480
3.0952600 -0.5243820 0.1741090 -0.3769430
0.7079710 0.7863790 -0.3385090 1.2026360
0.3225670 0.4639580 -0.3354170 -0.4875820
0.0690850 0.0204860 0.6581470 -1.8636390
Y S
0.0274150 1.0000000
Y P
9.0271500 0.0203960 -0.0056190 0.0111310
4.0242700 -0.1536620 0.0465110 -0.0963010
0.9906740 0.4320820 -0.1495270 0.2986850
0.4727970 0.4983480 -0.2243370 0.8892190
0.2197340 0.1957420 -0.0114700 -1.4854780
0.0800880 0.0140830 0.6364970 -0.1131120
Y P
0.0306400 1.0000000
Y D
4.3045000 -0.0043910 0.0044330
1.3201900 0.1196820 -0.1499100
0.5614050 0.2962740 -0.3732930
0.2267020 0.3908730 -0.3129870
0.0879490 0.3539610 0.4218970
Y D
0.0323050 1.0000000
Y F
0.2028000 1.0000000
end
basis "Zr_cc-pVDZ-PP" SPHERICAL
Zr S
53.4460000 0.0014860 -0.0003080 0.0028110
17.0981000 -0.0365920 0.0096310 -0.0412920
10.6875000 0.1321550 -0.0390430 0.1148910
3.3913400 -0.5464540 0.1847170 -0.4348090
0.7884750 0.8022910 -0.3584690 1.4174320
0.3599820 0.4583040 -0.3208280 -0.7286190
0.0777920 0.0203880 0.6560480 -1.6769590
Zr S
0.0302340 1.0000000
Zr P
9.9011600 0.0214360 -0.0058310 -0.0078290
4.4181900 -0.1604130 0.0481520 0.0660080
1.0931000 0.4543260 -0.1600800 -0.2113740
0.5187860 0.4991190 -0.2201350 -0.3575490
0.2363630 0.1777830 0.0355150 0.1703870
0.0847070 0.0104040 0.6181780 0.8518400
Zr P
0.0311380 1.0000000
Zr D
4.3948700 -0.0082920 0.0084760
1.5708900 0.1278490 -0.1579890
0.6923540 0.3219090 -0.3979000
0.2904140 0.3998190 -0.2555990
0.1158780 0.3194760 0.4914180
Zr D
0.0429250 1.0000000
Zr F
0.3272000 1.0000000
end
basis "Nb_cc-pVDZ-PP" SPHERICAL
Nb S
80.8096000 0.0008890 -0.0002000 0.0015640
17.9220000 -0.0347930 0.0093020 -0.0382840
11.2050000 0.1389100 -0.0414910 0.1209450
3.6990100 -0.5655680 0.1923710 -0.4647790
0.8712090 0.8147210 -0.3713520 1.5031600
0.3974440 0.4547970 -0.3068350 -0.8262330
0.0854690 0.0200510 0.6546160 -1.5845850
Nb S
0.0326640 1.0000000
Nb P
10.6457000 0.0234360 -0.0064960 -0.0091300
4.8235100 -0.1683110 0.0513810 0.0732300
1.2030900 0.4693810 -0.1706080 -0.2370360
0.5695080 0.4980520 -0.2198720 -0.3685640
0.2569700 0.1675400 0.0561670 0.2364390
0.0929460 0.0087660 0.6165950 0.8267330
Nb P
0.0338800 1.0000000
Nb D
4.5456300 -0.0104650 0.0105280
1.8272300 0.1305530 -0.1615000
0.8257640 0.3347580 -0.4113720
0.3551560 0.4020270 -0.2117820
0.1447240 0.3008350 0.4861590
Nb D
0.0543230 1.0000000
Nb F
0.4690000 1.0000000
end
basis "Mo_cc-pVDZ-PP" SPHERICAL
Mo S
106.9780000 0.0007350 -0.0001760 0.0011660
18.8824000 -0.0350900 0.0093320 -0.0376070
11.8077000 0.1473480 -0.0438110 0.1259800
4.0211800 -0.5833630 0.1972320 -0.4752370
0.9568160 0.8256350 -0.3773110 1.4989830
0.4356920 0.4523110 -0.2939670 -0.8223450
0.0925180 0.0190550 0.6498330 -1.5606240
Mo S
0.0348540 1.0000000
Mo P
11.4118000 0.0253450 -0.0070220 -0.0104200
5.2453500 -0.1752130 0.0533390 0.0798670
1.3188400 0.4812720 -0.1756430 -0.2629000
0.6229830 0.4972610 -0.2162130 -0.3651840
0.2791080 0.1595550 0.0679580 0.2866730
0.1005260 0.0075430 0.6128160 0.8002580
Mo P
0.0362770 1.0000000
Mo D
5.2576100 -0.0147610 0.0154390
2.1046200 0.1319820 -0.1606210
0.9582010 0.3470860 -0.4232290
0.4140470 0.4054710 -0.1923390
0.1684500 0.2880580 0.5314590
Mo D
0.0623420 1.0000000
Mo F
0.6007000 1.0000000
end
basis "Tc_cc-pVDZ-PP" SPHERICAL
Tc S
132.6560000 0.0006860 -0.0001680 0.0009800
19.8986000 -0.0360010 0.0093110 -0.0378410
12.4450000 0.1564650 -0.0455350 0.1317670
4.3605000 -0.5995730 0.1986020 -0.4834180
1.0443600 0.8357100 -0.3749740 1.4848540
0.4741590 0.4490550 -0.2817600 -0.8047310
0.0987360 0.0183780 0.6329980 -1.5511910
Tc S
0.0367360 1.0000000
Tc P
12.1789000 0.0273140 -0.0074300 -0.0116300
5.6848400 -0.1814030 0.0541370 0.0854050
1.4398300 0.4908910 -0.1762270 -0.2844050
0.6789090 0.4965410 -0.2096540 -0.3578760
0.3025150 0.1532990 0.0734980 0.3260330
0.1073070 0.0067000 0.6070490 0.7801240
Tc P
0.0381770 1.0000000
Tc D
5.7601300 -0.0164110 0.0169910
2.3642400 0.1344070 -0.1548960
1.0887100 0.3547260 -0.4281920
0.4740600 0.4044790 -0.1789920
0.1936070 0.2788770 0.5346560
Tc D
0.0714600 1.0000000
Tc F
0.7228000 1.0000000
end
basis "Ru_cc-pVDZ-PP" SPHERICAL
Ru S
159.3720000 0.0006730 -0.0001690 0.0008950
20.9016000 -0.0371610 0.0093920 -0.0396350
13.0741000 0.1665170 -0.0477130 0.1442430
4.7147400 -0.6159540 0.2011130 -0.5192870
1.1361200 0.8428300 -0.3734210 1.5854040
0.5154640 0.4477630 -0.2738590 -0.9082030
0.1067670 0.0184450 0.6093840 -1.4720020
Ru S
0.0392180 1.0000000
Ru P
12.8738000 0.0299680 -0.0078010 -0.0135020
6.1475000 -0.1879300 0.0536560 0.0937330
1.5652400 0.4999900 -0.1719400 -0.3159100
0.7361940 0.4957320 -0.1991700 -0.3618000
0.3263170 0.1475150 0.0744110 0.4008770
0.1124070 0.0060880 0.5971370 0.7537660
Ru P
0.0391720 1.0000000
Ru D
6.2126500 -0.0245970 0.0261160
2.7853900 0.1273340 -0.1459400
1.2685100 0.3570810 -0.4425210
0.5517900 0.4082070 -0.1690200
0.2247310 0.2812400 0.5052370
Ru D
0.0824110 1.0000000
Ru F
0.8500000 1.0000000
end
basis "Rh_cc-pVDZ-PP" SPHERICAL
Rh S
184.6660000 0.0006920 -0.0001780 0.0008370
21.9974000 -0.0383930 0.0094560 -0.0402860
13.7616000 0.1760190 -0.0494720 0.1506490
5.0872000 -0.6299250 0.2018670 -0.5268510
1.2294000 0.8495440 -0.3698090 1.5723820
0.5568140 0.4457290 -0.2653310 -0.8876430
0.1140670 0.0182040 0.5891540 -1.4709450
Rh S
0.0414150 1.0000000
Rh P
13.6985000 0.0318210 -0.0085830 -0.0151640
6.6247600 -0.1930280 0.0568110 0.1011250
1.6961300 0.5062420 -0.1801720 -0.3456410
0.7973510 0.4949020 -0.2034110 -0.3454850
0.3520340 0.1440300 0.0848180 0.4221020
0.1233420 0.0056080 0.6010570 0.7304790
Rh P
0.0431300 1.0000000
Rh D
18.7370000 0.0064810 -0.0075900
11.7046000 -0.0139420 0.0162940
2.2555800 0.2506820 -0.3347730
0.9494110 0.4511110 -0.4463960
0.3661640 0.3839990 0.3299670
Rh D
0.1239770 1.0000000
Rh F
0.9936000 1.0000000
end
basis "Pd_cc-pVDZ-PP" SPHERICAL
Pd S
208.1230000 0.0007270 -0.0001890 0.0008000
22.8525000 -0.0409280 0.0098180 -0.0417810
14.2986000 0.1922850 -0.0528760 0.1593620
5.4880100 -0.6501040 0.2035110 -0.5231230
1.3253200 0.8565530 -0.3639350 1.4917730
0.5989570 0.4438760 -0.2582190 -0.7916960
0.1209830 0.0178500 0.5704320 -1.5172540
Pd S
0.0434590 1.0000000
Pd P
14.0509000 0.0379970 -0.0093130 -0.0186030
7.1390600 -0.2040770 0.0546710 0.1098650
1.8300700 0.5137680 -0.1661610 -0.3664000
0.8583350 0.4942400 -0.1858420 -0.3473160
0.3772750 0.1402910 0.0731610 0.4820340
0.1256960 0.0051570 0.5861720 0.7096400
Pd P
0.0426590 1.0000000
Pd D
19.2539000 0.0066240 -0.0078390
10.5848000 -0.0184110 0.0218380
2.4561900 0.2633960 -0.3691550
1.0352900 0.4524480 -0.4309590
0.4020080 0.3758330 0.3749650
Pd D
0.1370570 1.0000000
Pd F
1.1484000 1.0000000
end
basis "Ag_cc-pVDZ-PP" SPHERICAL
Ag S
180.0750000 0.0008490 -0.0002030 -0.0008620
21.8987000 -0.0654500 0.0157230 0.0525460
13.8670000 0.2977650 -0.0792290 -0.2081000
6.1426300 -0.7531210 0.2226340 0.5249720
1.4381400 0.8811750 -0.3491960 -1.2701730
0.6483820 0.4351760 -0.2559780 0.5393730
0.1288820 0.0147380 0.5486660 1.6533910
Ag S
0.0457380 1.0000000
Ag P
11.8751000 0.1162480 -0.0282840 -0.0528570
8.0024500 -0.3072860 0.0783470 0.1470390
2.0176600 0.5157360 -0.1567410 -0.3129730
0.9542300 0.5031040 -0.1886250 -0.3708280
0.4231180 0.1420950 0.0635650 0.4236290
0.1358850 0.0051530 0.5817780 0.7536550
Ag P
0.0454010 1.0000000
Ag D
26.4320000 0.0034790 -0.0047330
11.0345000 -0.0138480 0.0190700
2.7378700 0.2545990 -0.4332980
1.1957500 0.4498490 -0.4445680
0.4820420 0.3757380 0.4914420
Ag D
0.1729080 1.0000000
Ag F
1.3299000 1.0000000
end
basis "Cd_cc-pVDZ-PP" SPHERICAL
Cd S
223.8530000 0.0008710 -0.0002290 0.0010770
23.0948000 -0.0643070 0.0155940 -0.0716490
14.6522000 0.3013160 -0.0810470 0.2889750
6.5704440 -0.7605240 0.2272510 -0.7315460
1.5378300 0.8940710 -0.3625630 1.9768990
0.6909840 0.4278790 -0.2507830 -1.3519510
0.1349130 0.0101880 0.6135330 -1.1186740
Cd S
0.0474420 1.0000000
Cd P
13.7175000 0.0776160 -0.0180110 -0.0307300
8.4632200 -0.2579430 0.0637170 0.1087440
2.1182000 0.5352740 -0.1587410 -0.2782310
0.9892620 0.4963620 -0.1762800 -0.3293900
0.4317810 0.1231090 0.0710060 0.3546300
0.1391600 0.0032100 0.5775860 0.7814580
Cd P
0.0461490 1.0000000
Cd D
31.6697000 0.0031630 -0.0048710
12.2214000 -0.0117910 0.0185820
3.1219900 0.2411940 -0.4766730
1.3894100 0.4489980 -0.4576040
0.5732030 0.3802110 0.5714620
Cd D
0.2117080 1.0000000
Cd F
1.5393000 1.0000000
end
basis "In_cc-pVDZ-PP" SPHERICAL
In S
265.1310000 0.0007700 -0.0002300
25.5694000 -0.0527910 0.0140880
16.0041000 0.2593430 -0.0786150
6.8188500 -0.7392890 0.2528640
1.6667600 0.8857730 -0.4155450
0.7692320 0.4425920 -0.2966470
In S
0.1704150 1.0000000
In S
0.0622300 1.0000000
In P
14.4691000 0.0901770 -0.0190230
9.2808300 -0.2676420 0.0591570
2.0820100 0.6644830 -0.1807490
0.8443140 0.4616900 -0.1145820
0.1869000 0.0270590 0.4407390
In P
0.0547770 1.0000000
In D
30.7879000 0.0057660
19.2555000 -0.0107080
3.1966200 0.2938600
1.3321000 0.5108690
0.5046190 0.3415190
In D
0.1498000 1.0000000
end
basis "Sn_cc-pVDZ-PP" SPHERICAL
Sn S
380.3660000 0.0011650 -0.0004420
28.5822000 -0.0260060 0.0057020
17.8892000 0.1660430 -0.0528940
6.9286200 -0.6589140 0.2520870
1.7839100 0.8693360 -0.4703430
0.8431380 0.4521320 -0.3161440
Sn S
0.2052280 1.0000000
Sn S
0.0766360 1.0000000
Sn P
18.5489000 0.0370210 -0.0090520
9.5669600 -0.1938660 0.0517620
2.2186100 0.6575940 -0.2217430
0.9214590 0.4555060 -0.1242790
0.2178580 0.0272160 0.5218530
Sn P
0.0693200 1.0000000
Sn D
38.5626000 0.0042610
21.7613000 -0.0068970
3.6611100 0.2762770
1.5583300 0.5143230
0.6095230 0.3445590
Sn D
0.1897000 1.0000000
end
basis "Sb_cc-pVDZ-PP" SPHERICAL
Sb S
371.5840000 0.0015910 0.0006540
26.5392000 -0.0416840 -0.0109620
16.6213000 0.2733430 0.0938330
7.7355100 -0.7676850 -0.3040090
1.8923400 0.8994960 0.5084090
0.9104310 0.4313870 0.3392390
Sb S
0.2442310 1.0000000
Sb S
0.0923970 1.0000000
Sb P
16.0509000 0.0921570 -0.0253130
10.2621000 -0.2755590 0.0797960
2.4283200 0.6586400 -0.2420940
1.0336000 0.4668920 -0.1486050
0.2594400 0.0285110 0.5489440
Sb P
0.0861080 1.0000000
Sb D
45.4785000 0.0032590
18.5114000 -0.0054970
3.9160000 0.2799530
1.7148200 0.5127510
0.6973190 0.3328720
Sb D
0.2304000 1.0000000
end
basis "Te_cc-pVDZ-PP" SPHERICAL
Te S
2111.1900000 0.0006120 0.0002510
311.6910000 0.0032070 0.0014570
13.8226000 0.4055120 0.1637020
8.7174800 -0.9325880 -0.3984550
1.9830300 0.9196570 0.5780740
0.9703770 0.4046710 0.3271240
Te S
0.2797650 1.0000000
Te S
0.1067760 1.0000000
Te P
17.0629000 0.0893400 -0.0268610
10.8306000 -0.2711680 0.0863040
2.5938000 0.6620230 -0.2735020
1.1267600 0.4607440 -0.1513900
0.3001760 0.0288090 0.5839760
Te P
0.0975510 1.0000000
Te D
50.9106000 0.0033540
18.4647000 -0.0036420
4.2761700 0.2780800
1.8977000 0.5163480
0.7864800 0.3265710
Te D
0.2638000 1.0000000
end
basis "I_cc-pVDZ-PP" SPHERICAL
I S
2.449790E+03 4.190000E-04 1.750000E-04
3.598080E+02 2.240000E-03 1.057000E-03
1.440580E+01 3.972230E-01 1.690000E-01
9.076320E+00 -9.322490E-01 -4.217930E-01
2.088100E+00 9.371380E-01 6.388640E-01
1.034980E+00 3.920860E-01 3.201150E-01
I S
3.162840E-01 1.0000000
I S
1.217190E-01 1.0000000
I P
1.953010E+01 5.893400E-02 -1.883600E-02
1.108820E+01 -2.309300E-01 8.000600E-02
2.715630E+00 6.648010E-01 -3.066520E-01
1.204300E+00 4.506730E-01 -1.475940E-01
3.399450E-01 2.898000E-02 6.075060E-01
I P
1.108810E-01 1.0000000
I D
4.547650E+01 4.266000E-03
1.319280E+01 -1.362500E-02
4.227410E+00 3.097560E-01
1.942800E+00 5.097720E-01
8.397710E-01 2.974610E-01
I D
3.000000E-01 1.0000000
end
basis "Xe_cc-pVDZ-PP" SPHERICAL
Xe S
2058.3200000 0.0009380 -0.0004380
307.4270000 0.0044200 -0.0022770
15.7815000 0.3543950 -0.1557960
9.5447000 -0.8885140 0.4175780
2.2296900 0.9496240 -0.6793250
1.1120000 0.3810660 -0.3183090
Xe S
0.3554300 1.0000000
Xe S
0.1377260 1.0000000
Xe P
20.1725000 0.0687400 -0.0229670
11.8122000 -0.2446140 0.0881150
2.9346000 0.6676480 -0.3233110
1.3189000 0.4501800 -0.1542280
0.3858160 0.0286890 0.6228820
Xe P
0.1269610 1.0000000
Xe D
52.6666000 0.0048070
14.3464000 -0.0045170
4.8159700 0.3015100
2.2149600 0.5120370
0.9611280 0.2990900
Xe D
0.3412000 1.0000000
end
basis "Hf_cc-pVDZ-PP" SPHERICAL
Hf S
29.2650000 0.0294330 -0.0090770 0.0309420
18.3491000 -0.1987340 0.0611920 -0.1631770
11.5257000 0.4359330 -0.1354740 0.3100050
4.3859900 -0.7730970 0.2530470 -0.5289420
0.8910800 0.8677580 -0.3699320 1.2562440
0.4057400 0.4202920 -0.3314430 -0.4970260
0.0950670 0.0131930 0.6577990 -1.8102840
Hf S
0.0358680 1.0000000
Hf P
7.1199600 0.1786130 -0.0485910 -0.0658780
4.6018200 -0.5085500 0.1398590 0.1871460
2.9004600 0.1812060 -0.0462230 -0.0488380
0.9377910 0.6364370 -0.2282940 -0.3615180
0.3915000 0.4348840 -0.1575630 -0.1743340
0.1071520 0.0442170 0.5288190 0.9190410
Hf P
0.0367710 1.0000000
Hf D
7.4982700 0.0144910 -0.0165460
4.6961800 -0.0529680 0.0618730
1.0636000 0.2380440 -0.3167410
0.4188210 0.4352750 -0.5274120
0.1545660 0.4244200 0.3428660
Hf D
0.0526440 1.0000000
Hf F
0.2700000 1.0000000
end
basis "Ta_cc-pVDZ-PP" SPHERICAL
Ta S
29.8670000 0.0287250 -0.0091320 0.0324720
18.7203000 -0.1985810 0.0630170 -0.1723550
11.7533000 0.4482880 -0.1437480 0.3341840
4.5708900 -0.7983960 0.2705360 -0.5725580
0.9478400 0.8861040 -0.4015970 1.3652610
0.4340380 0.4136940 -0.3195670 -0.6032250
0.1050310 0.0121460 0.6651050 -1.7315730
Ta S
0.0389480 1.0000000
Ta P
7.3652400 0.1796820 -0.0508780 -0.0697670
4.7544000 -0.5211000 0.1495500 0.2016550
2.9959500 0.1911040 -0.0507540 -0.0482900
0.9941230 0.6464550 -0.2483790 -0.4247200
0.4196000 0.4240400 -0.1478010 -0.1275720
0.1182390 0.0425600 0.5415390 0.9415430
Ta P
0.0401010 1.0000000
Ta D
7.5616000 0.0178690 -0.0205840
4.7408700 -0.0661360 0.0780240
1.1697500 0.2554580 -0.3544000
0.4793100 0.4454920 -0.5155940
0.1837040 0.4029670 0.4207610
Ta D
0.0644090 1.0000000
Ta F
0.3735000 1.0000000
end
basis "W_cc-pVDZ-PP" SPHERICAL
W S
31.1844000 0.0268990 -0.0086330 0.0314780
19.5385000 -0.1892380 0.0609770 -0.1676990
12.2602000 0.4339650 -0.1418640 0.3282920
4.7203700 -0.8043720 0.2797320 -0.5865250
1.0095700 0.9015400 -0.4285050 1.4154490
0.4634560 0.4101950 -0.3050150 -0.6488270
0.1137920 0.0110440 0.6713040 -1.6892530
W S
0.0416420 1.0000000
W P
7.7873800 0.1852090 -0.0535080 -0.0749390
5.0493000 -0.5283120 0.1546790 0.2120220
3.1860200 0.1871580 -0.0504270 -0.0424460
1.0593700 0.6560130 -0.2604500 -0.4793750
0.4491060 0.4179250 -0.1384050 -0.0766750
0.1276250 0.0409650 0.5459010 0.9477960
W P
0.0427440 1.0000000
W D
8.3098300 0.0219490 -0.0263810
5.2246300 -0.0773760 0.0952520
1.2952900 0.2632410 -0.3960520
0.5397610 0.4595460 -0.5079960
0.2089270 0.3922120 0.5236000
W D
0.0731130 1.0000000
W F
0.4769000 1.0000000
end
basis "Re_cc-pVDZ-PP" SPHERICAL
Re S
33.0133000 0.0221330 -0.0070680 0.0274240
20.6658000 -0.1618310 0.0530520 -0.1468310
12.9498000 0.3812300 -0.1282310 0.2908580
4.7782300 -0.7875220 0.2853960 -0.5801000
1.0858000 0.8980810 -0.4487810 1.4204980
0.5000250 0.4224690 -0.2976680 -0.6321790
0.1210690 0.0172060 0.6634730 -1.6875030
Re S
0.0438810 1.0000000
Re P
8.6759800 0.1394900 -0.0412390 -0.0651350
5.6538200 -0.3569770 0.1083450 0.1725300
1.4063900 0.4818040 -0.1688840 -0.2649320
0.6920560 0.5117960 -0.2386860 -0.4743410
0.3163520 0.1708180 0.0632430 0.3991830
0.1093090 0.0097820 0.6102210 0.8030920
Re P
0.0385810 1.0000000
Re D
8.6719700 0.0171910 -0.0203340
5.4414200 -0.0665390 0.0775390
1.3750800 0.2711570 -0.3686920
0.5838300 0.4487710 -0.4745880
0.2293620 0.3778590 0.4599950
Re D
0.0808850 1.0000000
Re F
0.5533000 1.0000000
end
basis "Os_cc-pVDZ-PP" SPHERICAL
Os S
34.5933000 0.0194050 -0.0059240 0.0286790
21.6442000 -0.1468750 0.0475810 -0.1533520
13.5521000 0.3551890 -0.1198590 0.3066570
4.8950800 -0.7883690 0.2905900 -0.6590400
1.1634600 0.9033000 -0.4633260 1.6880660
0.5380840 0.4302560 -0.2910580 -0.9098660
0.1306730 0.0181640 0.6489970 -1.5178370
Os S
0.0469820 1.0000000
Os P
9.1259400 0.1316100 -0.0379630 -0.0676070
5.8907300 -0.3487910 0.1036120 0.1858450
1.4397800 0.5276330 -0.1857190 -0.3480470
0.6929760 0.5000040 -0.2213770 -0.4511480
0.3084380 0.1387070 0.0960590 0.5586130
0.1086800 0.0055910 0.6029380 0.7068530
Os P
0.0381830 1.0000000
Os D
9.3395000 0.0158420 -0.0209240
5.8557100 -0.0635100 0.0807150
1.4647600 0.2828700 -0.4242800
0.6312200 0.4507810 -0.4620180
0.2506620 0.3664550 0.5555660
Os D
0.0891640 1.0000000
Os F
0.6278000 1.0000000
end
basis "Ir_cc-pVDZ-PP" SPHERICAL
Ir S
36.0577000 0.0172890 -0.0049480 0.0290550
22.5516000 -0.1359910 0.0431240 -0.1546790
14.1116000 0.3386690 -0.1138030 0.3116730
5.0447500 -0.7941690 0.2953180 -0.7039290
1.2441700 0.9080010 -0.4732180 1.8161160
0.5769240 0.4378070 -0.2840000 -1.0291110
0.1394660 0.0187690 0.6351880 -1.4393180
Ir S
0.0497400 1.0000000
Ir P
9.5858000 0.1256510 -0.0379390 -0.0740030
6.1408800 -0.3433060 0.1069870 0.2101790
1.4976000 0.5536780 -0.2083670 -0.4612670
0.7141440 0.4910420 -0.2217720 -0.3768670
0.3120660 0.1228370 0.1266520 0.6521120
0.1151600 0.0033780 0.6103680 0.6073860
Ir P
0.0412770 1.0000000
Ir D
9.9606900 0.0154630 -0.0198010
6.2430300 -0.0631200 0.0777020
1.5631700 0.2923090 -0.4252400
0.6819400 0.4527480 -0.4331870
0.2734460 0.3571590 0.4752470
Ir D
0.0980080 1.0000000
Ir F
0.7127000 1.0000000
end
basis "Pt_cc-pVDZ-PP" SPHERICAL
Pt S
37.3750000 0.0156980 -0.0041400 0.0303040
23.3685000 -0.1285150 0.0396870 -0.1595530
14.6164000 0.3299960 -0.1100630 0.3222870
5.2209620 -0.8039770 0.3003960 -0.7469090
1.3267320 0.9127650 -0.4809750 1.9183060
0.6163210 0.4444260 -0.2769970 -1.1164460
0.1480680 0.0192250 0.6216130 -1.3836520
Pt S
0.0523910 1.0000000
Pt P
9.9926800 0.1240460 -0.0346870 -0.0771530
6.3831700 -0.3446320 0.0999320 0.2234940
1.5696500 0.5711200 -0.2018840 -0.5228040
0.7427790 0.4873560 -0.1984590 -0.3298980
0.3180200 0.1119590 0.1230340 0.7297730
0.1141460 0.0019280 0.5955770 0.5372880
Pt P
0.0398630 1.0000000
Pt D
10.4126000 0.0150800 -0.0198660
6.5226600 -0.0622950 0.0796630
1.6643000 0.3006490 -0.4687940
0.7342080 0.4539610 -0.4051740
0.2974070 0.3490010 0.5192890
Pt D
0.1075990 1.0000000
Pt F
0.8018000 1.0000000
end
basis "Au_cc-pVDZ-PP" SPHERICAL
Au S
38.0008000 0.0200090 -0.0053040 0.0323400
23.9725000 -0.1516790 0.0463180 -0.1717620
15.2182000 0.3639600 -0.1199400 0.3395030
5.5399900 -0.8213260 0.3040620 -0.7461790
1.3855100 0.9366410 -0.4945010 1.9174980
0.6424610 0.4235270 -0.2555160 -1.1299310
0.1564960 0.0162500 0.6091630 -1.3662840
Au S
0.0549100 1.0000000
Au P
10.3092000 0.1282170 -0.0358850 -0.0772420
6.6276500 -0.3537900 0.1028900 0.2226110
1.6744700 0.5662110 -0.2009880 -0.4953530
0.8011160 0.4931710 -0.2010450 -0.3607470
0.3468790 0.1137750 0.1165490 0.7100000
0.1227010 0.0025340 0.5949690 0.5688390
Au P
0.0424280 1.0000000
Au D
11.0027000 0.0164670 -0.0236280
6.8916600 -0.0680130 0.0956720
1.8080800 0.2994920 -0.5412940
0.8210510 0.4543030 -0.3955330
0.3441610 0.3442240 0.6191650
Au D
0.1297430 1.0000000
Au F
0.8919000 1.0000000
end
basis "Hg_cc-pVDZ-PP" SPHERICAL
Hg S
41.4804000 0.0100720 0.0020320 0.0218280
22.5328000 -0.1147810 -0.0323140 -0.1555640
14.0790000 0.3564080 0.1153500 0.3860250
5.7247400 -0.8484430 -0.3177630 -0.8961040
1.4794800 0.9405960 0.5135230 2.3321950
0.6882660 0.4353290 0.2500500 -1.5976600
0.1641810 0.0131780 -0.6488410 -1.0536460
Hg S
0.0572230 1.0000000
Hg P
10.5805000 0.1286920 -0.0344430 0.0714680
6.8053900 -0.3608420 0.1009290 -0.2108590
1.7901600 0.5641170 -0.1924390 0.4452040
0.8622610 0.5002740 -0.1960690 0.3916080
0.3752770 0.1137850 0.1042040 -0.6670830
0.1284210 0.0029390 0.5873870 -0.6195740
Hg P
0.0434470 1.0000000
Hg D
11.5841000 0.0167290 -0.0249840
7.2487900 -0.0695580 0.1041030
1.9366200 0.3034370 -0.6169860
0.8987480 0.4548780 -0.3538260
0.3869310 0.3368080 0.6872800
Hg D
0.1504660 1.0000000
Hg F
0.9974000 1.0000000
end
basis "Tl_cc-pVDZ-PP" SPHERICAL
Tl S
36.1096000 0.0229790 0.0059010
22.5732000 -0.1728970 -0.0544410
14.1144000 0.4807030 0.1709120
6.1597600 -0.9532140 -0.3868060
1.5706900 0.9608670 0.5717530
0.7459610 0.4319720 0.2895580
Tl S
0.1958840 1.0000000
Tl S
0.0710030 1.0000000
Tl P
10.3856000 0.1621170 -0.0391990
7.0093900 -0.4046950 0.1017260
1.7768800 0.6949780 -0.2199420
0.7479420 0.4664960 -0.1194500
0.1768080 0.0280130 0.4597680
Tl P
0.0515320 1.0000000
Tl D
10.9087000 0.0217120
6.8364900 -0.0832690
1.9974900 0.3418070
0.9144720 0.4833160
0.3895180 0.3047550
Tl D
0.1501000 1.0000000
end
basis "Pb_cc-pVDZ-PP" SPHERICAL
Pb S
37.4583000 0.0248240 0.0067850
23.3170000 -0.1810620 -0.0601870
14.5759000 0.5007060 0.1889710
6.4337600 -0.9797370 -0.4248380
1.6671900 0.9666300 0.6220350
0.8077320 0.4364870 0.3160880
Pb S
0.2270840 1.0000000
Pb S
0.0842520 1.0000000
Pb P
10.6186000 0.1701740 -0.0479540
7.1878100 -0.4241790 0.1245560
1.8943900 0.6934430 -0.2597760
0.8167090 0.4737730 -0.1414800
0.2036880 0.0290470 0.5317690
Pb P
0.0649730 1.0000000
Pb D
13.7266000 0.0107870
6.9898300 -0.0666500
2.1735200 0.3342590
1.0281200 0.4826840
0.4558570 0.3004140
Pb D
0.1822000 1.0000000
end
basis "Bi_cc-pVDZ-PP" SPHERICAL
Bi S
211.8210000 0.0010880 0.0004220
21.3262000 -0.1058620 -0.0385370
13.3654000 0.5308080 0.2172380
6.9461000 -1.0502650 -0.4810970
1.7122900 0.9958560 0.7015950
0.8391070 0.3989520 0.2905200
Bi S
0.2553640 1.0000000
Bi S
0.0967000 1.0000000
Bi P
11.0644000 0.1672490 -0.0522010
7.4500000 -0.4252620 0.1390830
2.0106900 0.6925250 -0.2935560
0.8883210 0.4753740 -0.1585740
0.2363690 0.0298590 0.5743620
Bi P
0.0792900 1.0000000
Bi D
16.2461000 0.0078080
6.9836300 -0.0668310
2.3747600 0.3241400
1.1537200 0.4858310
0.5259740 0.3010560
Bi D
0.2151000 1.0000000
end
basis "Po_cc-pVDZ-PP" SPHERICAL
Po S
295.3900000 0.0013830 0.0006830
21.2683000 -0.1050610 -0.0385730
13.3379000 0.5914250 0.2519580
7.3652100 -1.1156970 -0.5330160
1.7892000 1.0191620 0.7669010
0.8849940 0.3798790 0.2818780
Po S
0.2857870 1.0000000
Po S
0.1093240 1.0000000
Po P
11.5069000 0.1663640 -0.0559100
7.7299100 -0.4272350 0.1511230
2.1189400 0.6969640 -0.3261600
0.9553230 0.4713590 -0.1614090
0.2683520 0.0299870 0.6016150
Po P
0.0884940 1.0000000
Po D
18.7130000 0.0066940
7.0570800 -0.0671040
2.5506200 0.3257980
1.2506900 0.4957630
0.5742560 0.2931060
Po D
0.2330000 1.0000000
end
basis "At_cc-pVDZ-PP" SPHERICAL
At S
304.0310000 0.0010310 0.0004960
22.4085000 -0.1018690 -0.0387430
14.0490000 0.5632730 0.2490070
7.5895000 -1.1045120 -0.5516910
1.8949400 1.0263640 0.8155580
0.9523580 0.3833240 0.2868020
At S
0.3170410 1.0000000
At S
0.1224900 1.0000000
At P
12.0093000 0.1631810 -0.0583630
8.0330000 -0.4244130 0.1606310
2.2239300 0.7031340 -0.3589420
1.0213300 0.4641680 -0.1621230
0.3012660 0.0302600 0.6248880
At P
0.0999030 1.0000000
At D
21.3084000 0.0061410
7.0207600 -0.0706690
2.7689800 0.3190200
1.3731400 0.5044700
0.6368040 0.2924810
At D
0.2593000 1.0000000
end
basis "Rn_cc-pVDZ-PP" SPHERICAL
Rn S
383.5850000 0.0015720 0.0009020
23.2936000 -0.0761810 -0.0265350
14.6096000 0.4785080 0.2148510
7.7319900 -1.0439020 -0.5453780
1.9942400 1.0190710 0.8694020
1.0240700 0.3914520 0.2728620
Rn S
0.3454220 1.0000000
Rn S
0.1350810 1.0000000
Rn P
12.4992000 0.1629940 -0.0609340
8.3397600 -0.4262290 0.1694830
2.3359100 0.7107760 -0.3880550
1.0901900 0.4580860 -0.1612760
0.3348980 0.0292130 0.6446740
Rn P
0.1125460 1.0000000
Rn D
24.1705000 0.0058780
6.9459900 -0.0765200
3.0380900 0.3071660
1.5168400 0.5141680
0.7091570 0.2972850
Rn D
0.2888000 1.0000000
end
ASSOCIATED_ECP "stuttgart-koeln_mcdhf_rsc_ecp"
# ELEMENTS REFERENCES
# --------- ----------
# O: B. Metz and H. Stoll, private communication (KAP)
# Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
# Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
# Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
# Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005).
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
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