/usr/share/psi/basis/cc-pcvtz-dk.gbs is in psi4-data 1:0.3-5.
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!
! cc-pVTZ-DK EMSL Basis Set Exchange Library 5/15/11 5:50 PM
! Original basis sets:
! Elements References
! -------- ----------
! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
! B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr.,
! J. Chem. Phys., 110, 7667 (1999).
! Original exponents recontracted: W.A. de Jong, R.J. Harrison and D.A. Dixon,
! J. Chem. Phys. 114, 48 (2001).
! Sc - Zn: (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] N.B. Balabanov and K.A.
! Peterson, J. Chem. Phys.,
! 123, 064107 (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).
!
!
! Core/valence Functions (cc-pCVTZ) EMSL Basis Set Exchange Library 8/19/10 1:48 PM
! Elements References
! -------- ----------
! Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
! T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
! Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
! Ca : K.A. Peterson (to be published)
!
!
!
! H He
! blank entries added
!
!
! merged from corevalence-cc-pcvtz.gbs and basis-blankHHe.gbs at Wed, 04:21 May 18, 2011
!
!
! merged from cc-pvtz-dk.gbs and corevalence-cc-pcvtz_autogen.gbs at Wed, 04:21 May 18, 2011
!
****
H 0
S 3 1.00
33.8700000 0.0060773
5.0950000 0.0453176
1.1590000 0.2028364
S 1 1.00
0.3258000 1.0000000
S 1 1.00
0.1027000 1.0000000
P 1 1.00
1.4070000 1.0000000
P 1 1.00
0.3880000 1.0000000
D 1 1.00
1.0570000 1.0000000
****
He 0
S 4 1.00
234.0000000 0.0026127
35.1600000 0.0195588
7.9890000 0.0910316
2.2120000 0.2720643
S 1 1.00
0.6669000 1.0000000
S 1 1.00
0.2089000 1.0000000
P 1 1.00
3.0440000 1.0000000
P 1 1.00
0.7580000 1.0000000
D 1 1.00
1.9650000 1.0000000
****
Li 0
S 9 1.00
5988.0000000 0.0001590
898.9000000 0.0010523
205.9000000 0.0053137
59.2400000 0.0209831
19.8700000 0.0664049
7.4060000 0.1658220
2.9300000 0.3150359
1.1890000 0.3934631
0.4798000 0.1908184
S 9 1.00
5988.0000000 -0.0000248
898.9000000 -0.0001652
205.9000000 -0.0008272
59.2400000 -0.0033354
19.8700000 -0.0105312
7.4060000 -0.0281109
2.9300000 -0.0559366
1.1890000 -0.0992549
0.4798000 -0.1121221
S 1 1.00
0.0750900 1.0000000
S 1 1.00
0.0283200 1.0000000
P 3 1.00
3.2660000 0.0086331
0.6511000 0.0475337
0.1696000 0.2097708
P 1 1.00
0.0557800 1.0000000
P 1 1.00
0.0205000 1.0000000
D 1 1.00
0.1874000 1.0000000
D 1 1.00
0.0801000 1.0000000
F 1 1.00
0.1829000 1.0000000
S 1 1.00
1.9740000 1.0000000
S 1 1.00
0.6830000 1.0000000
P 1 1.00
7.3200000 1.0000000
P 1 1.00
1.8750000 1.0000000
D 1 1.00
4.9120000 1.0000000
****
Be 0
S 9 1.00
6863.0000000 0.0002897
1030.0000000 0.0018847
234.7000000 0.0095429
66.5600000 0.0380762
21.6900000 0.1200942
7.7340000 0.2822115
2.9160000 0.4273153
1.1300000 0.2661276
0.1101000 -0.0072870
S 9 1.00
6863.0000000 -0.0000529
1030.0000000 -0.0003433
234.7000000 -0.0017537
66.5600000 -0.0070364
21.6900000 -0.0231606
7.7340000 -0.0581609
2.9160000 -0.1145859
1.1300000 -0.1357835
0.1101000 0.5773731
S 1 1.00
0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
P 3 1.00
7.4360000 0.0107482
1.5770000 0.0628561
0.4352000 0.2481982
P 1 1.00
0.1438000 1.0000000
P 1 1.00
0.0499400 1.0000000
D 1 1.00
0.3480000 1.0000000
D 1 1.00
0.1803000 1.0000000
F 1 1.00
0.3250000 1.0000000
S 1 1.00
4.6040000 1.0000000
S 1 1.00
1.6170000 1.0000000
P 1 1.00
14.4970000 1.0000000
P 1 1.00
3.7870000 1.0000000
D 1 1.00
9.1830000 1.0000000
****
B 0
S 8 1.00
5473.0000000 0.0006618
820.9000000 0.0044078
186.8000000 0.0221381
52.8300000 0.0846659
17.0800000 0.2387201
5.9990000 0.4349692
2.2080000 0.3416948
0.2415000 -0.0095262
S 8 1.00
5473.0000000 -0.0001338
820.9000000 -0.0008927
186.8000000 -0.0045253
52.8300000 -0.0177437
17.0800000 -0.0537048
5.9990000 -0.1190598
2.2080000 -0.1656727
0.2415000 0.5959798
S 1 1.00
0.5879000 1.0000000
S 1 1.00
0.0861000 1.0000000
P 3 1.00
12.0500000 0.0131399
2.6130000 0.0799035
0.7475000 0.2772102
P 1 1.00
0.2385000 1.0000000
P 1 1.00
0.0769800 1.0000000
D 1 1.00
0.6610000 1.0000000
D 1 1.00
0.1990000 1.0000000
F 1 1.00
0.4900000 1.0000000
S 1 1.00
2.9400000 1.0000000
S 1 1.00
8.3110000 1.0000000
P 1 1.00
6.0160000 1.0000000
P 1 1.00
22.8910000 1.0000000
D 1 1.00
13.0150000 1.0000000
****
C 0
S 8 1.00
8236.0000000 0.0006772
1235.0000000 0.0042785
280.8000000 0.0213576
79.2700000 0.0821858
25.5900000 0.2350715
8.9970000 0.4342613
3.3190000 0.3457333
0.3643000 -0.0089547
S 8 1.00
8236.0000000 -0.0001445
1235.0000000 -0.0009156
280.8000000 -0.0046031
79.2700000 -0.0182284
25.5900000 -0.0558690
8.9970000 -0.1269889
3.3190000 -0.1701050
0.3643000 0.5986760
S 1 1.00
0.9059000 1.0000000
S 1 1.00
0.1285000 1.0000000
P 3 1.00
18.7100000 0.0140738
4.1330000 0.0869016
1.2000000 0.2902016
P 1 1.00
0.3827000 1.0000000
P 1 1.00
0.1209000 1.0000000
D 1 1.00
1.0970000 1.0000000
D 1 1.00
0.3180000 1.0000000
F 1 1.00
0.7610000 1.0000000
S 1 1.00
4.2920000 1.0000000
S 1 1.00
11.8760000 1.0000000
P 1 1.00
8.7780000 1.0000000
P 1 1.00
33.1900000 1.0000000
D 1 1.00
14.8390000 1.0000000
****
N 0
S 8 1.00
11420.0000000 0.0007127
1712.0000000 0.0042813
389.3000000 0.0211421
110.0000000 0.0811887
35.5700000 0.2334368
12.5400000 0.4333154
4.6440000 0.3469116
0.5118000 -0.0084838
S 8 1.00
11420.0000000 -0.0001573
1712.0000000 -0.0009485
389.3000000 -0.0047127
110.0000000 -0.0186658
35.5700000 -0.0575021
12.5400000 -0.1322177
4.6440000 -0.1721464
0.5118000 0.5999371
S 1 1.00
1.2930000 1.0000000
S 1 1.00
0.1787000 1.0000000
P 3 1.00
26.6300000 0.0147368
5.9480000 0.0918329
1.7420000 0.2986885
P 1 1.00
0.5550000 1.0000000
P 1 1.00
0.1725000 1.0000000
D 1 1.00
1.6540000 1.0000000
D 1 1.00
0.4690000 1.0000000
F 1 1.00
1.0930000 1.0000000
S 1 1.00
5.9520000 1.0000000
S 1 1.00
16.2010000 1.0000000
P 1 1.00
11.8710000 1.0000000
P 1 1.00
44.8490000 1.0000000
D 1 1.00
14.2000000 1.0000000
****
O 0
S 8 1.00
15330.0000000 0.0007428
2299.0000000 0.0042405
522.4000000 0.0207194
147.3000000 0.0797931
47.5500000 0.2311816
16.7600000 0.4328845
6.2070000 0.3495073
0.6882000 -0.0081229
S 8 1.00
15330.0000000 -0.0001688
2299.0000000 -0.0009679
522.4000000 -0.0047549
147.3000000 -0.0189126
47.5500000 -0.0586914
16.7600000 -0.1366626
6.2070000 -0.1752353
0.6882000 0.6033925
S 1 1.00
1.7520000 1.0000000
S 1 1.00
0.2384000 1.0000000
P 3 1.00
34.4600000 0.0160267
7.7490000 0.0998490
2.2800000 0.3105086
P 1 1.00
0.7156000 1.0000000
P 1 1.00
0.2140000 1.0000000
D 1 1.00
2.3140000 1.0000000
D 1 1.00
0.6450000 1.0000000
F 1 1.00
1.4280000 1.0000000
S 1 1.00
7.8450000 1.0000000
S 1 1.00
21.0320000 1.0000000
P 1 1.00
15.1590000 1.0000000
P 1 1.00
57.4370000 1.0000000
D 1 1.00
15.8580000 1.0000000
****
F 0
S 8 1.00
19500.0000000 0.0007913
2923.0000000 0.0043210
664.5000000 0.0208039
187.5000000 0.0797933
60.6200000 0.2310785
21.4200000 0.4325780
7.9500000 0.3489945
0.8815000 -0.0078525
S 8 1.00
19500.0000000 -0.0001835
2923.0000000 -0.0010071
664.5000000 -0.0048719
187.5000000 -0.0193323
60.6200000 -0.0599582
21.4200000 -0.1402744
7.9500000 -0.1761052
0.8815000 0.6049737
S 1 1.00
2.2570000 1.0000000
S 1 1.00
0.3041000 1.0000000
P 3 1.00
43.8800000 0.0168000
9.9260000 0.1046299
2.9300000 0.3172873
P 1 1.00
0.9132000 1.0000000
P 1 1.00
0.2672000 1.0000000
D 1 1.00
3.1070000 1.0000000
D 1 1.00
0.8550000 1.0000000
F 1 1.00
1.9170000 1.0000000
S 1 1.00
9.8120000 1.0000000
S 1 1.00
25.9430000 1.0000000
P 1 1.00
18.7560000 1.0000000
P 1 1.00
71.3480000 1.0000000
D 1 1.00
19.1080000 1.0000000
****
Ne 0
S 8 1.00
24350.0000000 0.0008358
3650.0000000 0.0043745
829.6000000 0.0207423
234.0000000 0.0793936
75.6100000 0.2304832
26.7300000 0.4323621
9.9270000 0.3494274
1.1020000 -0.0075967
S 8 1.00
24350.0000000 -0.0001967
3650.0000000 -0.0010354
829.6000000 -0.0049308
234.0000000 -0.0195454
75.6100000 -0.0607585
26.7300000 -0.1428460
9.9270000 -0.1768425
1.1020000 0.6057343
S 1 1.00
2.8360000 1.0000000
S 1 1.00
0.3782000 1.0000000
P 3 1.00
54.7000000 0.0173278
12.4300000 0.1078707
3.6790000 0.3217252
P 1 1.00
1.1430000 1.0000000
P 1 1.00
0.3300000 1.0000000
D 1 1.00
4.0140000 1.0000000
D 1 1.00
1.0960000 1.0000000
F 1 1.00
2.5440000 1.0000000
S 1 1.00
12.0830000 1.0000000
S 1 1.00
31.9470000 1.0000000
P 1 1.00
22.8270000 1.0000000
P 1 1.00
87.0170000 1.0000000
D 1 1.00
23.1680000 1.0000000
****
Na 0
S 14 1.00
423000.0000000 0.0000890
63340.0000000 0.0003055
14410.0000000 0.0010495
4077.0000000 0.0035692
1328.0000000 0.0118412
478.6000000 0.0361339
186.2000000 0.0969663
76.9200000 0.2144124
33.3200000 0.3483759
15.0000000 0.3233780
6.8690000 0.1120091
2.6830000 0.0070223
1.1090000 0.0005966
0.0601500 -0.0000050
S 14 1.00
423000.0000000 -0.0000218
63340.0000000 -0.0000749
14410.0000000 -0.0002571
4077.0000000 -0.0008795
1328.0000000 -0.0029209
478.6000000 -0.0091129
186.2000000 -0.0251502
76.9200000 -0.0610296
33.3200000 -0.1167017
15.0000000 -0.1621266
6.8690000 -0.0422846
2.6830000 0.3395466
1.1090000 0.5607534
0.0601500 0.0040000
S 14 1.00
423000.0000000 0.0000033
63340.0000000 0.0000113
14410.0000000 0.0000387
4077.0000000 0.0001320
1328.0000000 0.0004406
478.6000000 0.0013683
186.2000000 0.0038100
76.9200000 0.0092122
33.3200000 0.0180161
15.0000000 0.0251437
6.8690000 0.0072823
2.6830000 -0.0616094
1.1090000 -0.1163041
0.0601500 0.6290489
S 1 1.00
0.4540000 1.0000000
S 1 1.00
0.0238200 1.0000000
P 8 1.00
243.3000000 0.0023360
57.3900000 0.0175708
18.1000000 0.0776875
6.5750000 0.2192534
2.5210000 0.3784065
0.9607000 0.3946998
0.3512000 0.1604432
0.0982700 0.0023645
P 8 1.00
243.3000000 -0.0002316
57.3900000 -0.0017602
18.1000000 -0.0077836
6.5750000 -0.0225358
2.5210000 -0.0384212
0.9607000 -0.0450032
0.3512000 -0.0191964
0.0982700 0.1827235
P 1 1.00
0.0373400 1.0000000
P 1 1.00
0.0150000 1.0000000
D 1 1.00
0.1367000 1.0000000
D 1 1.00
0.0636000 1.0000000
F 1 1.00
0.1397000 1.0000000
S 1 1.00
4.1890000 1.0000000
S 1 1.00
0.6260000 1.0000000
P 1 1.00
1.5690000 1.0000000
P 1 1.00
0.5120000 1.0000000
D 1 1.00
5.4040000 1.0000000
D 1 1.00
1.5300000 1.0000000
F 1 1.00
3.4650000 1.0000000
****
Mg 0
S 13 1.00
164900.0000000 0.0002422
24710.0000000 0.0009215
5628.0000000 0.0035555
1596.0000000 0.0131266
521.0000000 0.0438767
188.0000000 0.1242674
73.0100000 0.2754606
29.9000000 0.4008546
12.5400000 0.2632257
4.3060000 0.0330029
1.8260000 -0.0043711
0.7417000 0.0020420
0.0761200 0.0007009
S 13 1.00
164900.0000000 -0.0000614
24710.0000000 -0.0002342
5628.0000000 -0.0009030
1596.0000000 -0.0033736
521.0000000 -0.0114009
188.0000000 -0.0341221
73.0100000 -0.0831202
29.9000000 -0.1595571
12.5400000 -0.1513356
4.3060000 0.1935020
1.8260000 0.5798608
0.7417000 0.3696639
0.0761200 -0.0115917
S 13 1.00
164900.0000000 0.0000118
24710.0000000 0.0000451
5628.0000000 0.0001742
1596.0000000 0.0006501
521.0000000 0.0022034
188.0000000 0.0066013
73.0100000 0.0162441
29.9000000 0.0316427
12.5400000 0.0312732
4.3060000 -0.0444516
1.8260000 -0.1516479
0.7417000 -0.2163940
0.0761200 0.5453010
S 1 1.00
0.1457000 1.0000000
S 1 1.00
0.0331000 1.0000000
P 8 1.00
316.9000000 0.0021856
74.8600000 0.0164985
23.7200000 0.0742262
8.6690000 0.2145337
3.3630000 0.3820475
1.3100000 0.3978887
0.4911000 0.1528155
0.2364000 -0.0043175
P 8 1.00
316.9000000 -0.0003462
74.8600000 -0.0026128
23.7200000 -0.0119341
8.6690000 -0.0349344
3.3630000 -0.0637955
1.3100000 -0.0700523
0.4911000 -0.0382229
0.2364000 0.1775221
P 1 1.00
0.0873300 1.0000000
P 1 1.00
0.0323700 1.0000000
D 1 1.00
0.1260000 1.0000000
D 1 1.00
0.2940000 1.0000000
F 1 1.00
0.2520000 1.0000000
S 1 1.00
17.5160000 1.0000000
S 1 1.00
3.8700000 1.0000000
P 1 1.00
20.2970000 1.0000000
P 1 1.00
5.1050000 1.0000000
D 1 1.00
7.0290000 1.0000000
D 1 1.00
2.1210000 1.0000000
F 1 1.00
4.5300000 1.0000000
****
Al 0
S 13 1.00
205500.0000000 0.0002486
30780.0000000 0.0009183
7006.0000000 0.0034388
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S 13 1.00
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S 0
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Cl 0
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Ar 0
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****
|