/usr/share/psi/basis/heavy-aug-cc-pwcvtz-dk.gbs is in psi4-data 1:0.3-5.
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!
! cc-pwCVTZ-DK EMSL Basis Set Exchange Library 5/15/11 11:36 PM
! Elements References
! -------- ----------
! Sc - Zn
! 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).
!
!
! aug-cc-pVTZ-DK Diffuse EMSL Basis Set Exchange Library 5/15/11 4:28 PM
! 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 - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
! 6796 (1992).
! Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Sc - Zn: 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).
!
!
! merged from cc-pwcvtz-dk.gbs and diffuse-aug-cc-pvtz-dk.gbs at Wed, 04:21 May 18, 2011
!
!
! 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).
!
!
! merged from aug-cc-pwcvtz-dk.gbs and cc-pvtz-dk.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
****
Sc 0
S 19 1.00
2715278.0000000 0.0001060
406598.4000000 0.0003170
92530.0400000 0.0009050
26207.9200000 0.0024640
8549.4290000 0.0067800
3085.9750000 0.0186790
1203.1720000 0.0494180
498.4869000 0.1172100
216.7360000 0.2280410
97.8747600 0.3098720
45.2043300 0.2175500
20.2118700 0.0724860
9.5747510 0.1159500
4.5403460 0.1166380
1.9956870 0.0198230
0.9422150 -0.0004880
0.4178450 0.0001830
0.0957610 -0.0000700
0.0513510 0.0000630
S 19 1.00
2715278.0000000 -0.0000610
406598.4000000 -0.0001820
92530.0400000 -0.0005200
26207.9200000 -0.0014170
8549.4290000 -0.0039120
3085.9750000 -0.0108530
1203.1720000 -0.0291550
498.4869000 -0.0716000
216.7360000 -0.1504450
97.8747600 -0.2435420
45.2043300 -0.2334530
20.2118700 0.0449970
9.5747510 0.4960340
4.5403460 0.4848560
1.9956870 0.0875670
0.9422150 -0.0052830
0.4178450 0.0006420
0.0957610 -0.0006970
0.0513510 0.0005790
S 19 1.00
2715278.0000000 0.0000120
406598.4000000 0.0000360
92530.0400000 0.0001020
26207.9200000 0.0002800
8549.4290000 0.0007740
3085.9750000 0.0021630
1203.1720000 0.0058830
498.4869000 0.0148870
216.7360000 0.0331320
97.8747600 0.0602850
45.2043300 0.0674590
20.2118700 -0.0250150
9.5747510 -0.2708040
4.5403460 -0.4320030
1.9956870 0.0764930
0.9422150 0.7030970
0.4178450 0.4425890
0.0957610 0.0281380
0.0513510 -0.0122190
S 19 1.00
2715278.0000000 -0.0000030
406598.4000000 -0.0000090
92530.0400000 -0.0000250
26207.9200000 -0.0000680
8549.4290000 -0.0001870
3085.9750000 -0.0005230
1203.1720000 -0.0014240
498.4869000 -0.0035970
216.7360000 -0.0080330
97.8747600 -0.0145980
45.2043300 -0.0165140
20.2118700 0.0062890
9.5747510 0.0682630
4.5403460 0.1165590
1.9956870 -0.0299490
0.9422150 -0.2308390
0.4178450 -0.3023230
0.0957610 0.2699030
0.0513510 0.5919260
S 19 1.00
2715278.0000000 -0.0000050
406598.4000000 -0.0000150
92530.0400000 -0.0000430
26207.9200000 -0.0001190
8549.4290000 -0.0003170
3085.9750000 -0.0009330
1203.1720000 -0.0023690
498.4869000 -0.0065510
216.7360000 -0.0129980
97.8747600 -0.0278890
45.2043300 -0.0226520
20.2118700 -0.0046730
9.5747510 0.1586420
4.5403460 0.1412640
1.9956870 0.0934350
0.9422150 -0.8973280
0.4178450 0.0597060
0.0957610 2.3097260
0.0513510 -1.2862210
S 19 1.00
2715278.0000000 -0.0000080
406598.4000000 -0.0000240
92530.0400000 -0.0000670
26207.9200000 -0.0001900
8549.4290000 -0.0004920
3085.9750000 -0.0015120
1203.1720000 -0.0036160
498.4869000 -0.0107900
216.7360000 -0.0193510
97.8747600 -0.0476760
45.2043300 -0.0281580
20.2118700 -0.0279470
9.5747510 0.3104550
4.5403460 0.1769890
1.9956870 0.2158550
0.9422150 -2.3880850
0.4178450 2.3878380
0.0957610 0.8272680
0.0513510 -3.3417860
S 1 1.00
0.0238780 1.0000000
S 1 1.00
2.6472000 1.0000000
S 1 1.00
0.6217000 1.0000000
P 15 1.00
10592.1900000 0.0001010
2507.5330000 0.0005310
814.4571000 0.0026120
311.5195000 0.0106240
131.9617000 0.0359750
59.9871800 0.0992420
28.6625000 0.2117340
14.1085100 0.3300720
7.1037060 0.3297560
3.6092000 0.1568380
1.7760700 0.0218050
0.8547600 -0.0017970
0.4022390 -0.0014350
0.1546800 -0.0003000
0.0648880 0.0000370
P 15 1.00
10592.1900000 -0.0000330
2507.5330000 -0.0001740
814.4571000 -0.0008600
311.5195000 -0.0035150
131.9617000 -0.0120540
59.9871800 -0.0340690
28.6625000 -0.0752130
14.1085100 -0.1224250
7.1037060 -0.1293380
3.6092000 0.0162740
1.7760700 0.3101820
0.8547600 0.4626890
0.4022390 0.3035190
0.1546800 0.0505150
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P 15 1.00
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814.4571000 -0.0002100
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59.9871800 -0.0083120
28.6625000 -0.0185310
14.1085100 -0.0300330
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3.6092000 0.0083480
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0.8547600 0.1519130
0.4022390 0.0964060
0.1546800 -0.2563870
0.0648880 -0.5874490
P 15 1.00
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311.5195000 0.0010510
131.9617000 0.0035550
59.9871800 0.0102180
28.6625000 0.0222040
14.1085100 0.0372860
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Mn 0
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Fe 0
S 19 1.00
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41661.5200000 0.0029070
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4316265.0000000 -0.0000720
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41661.5200000 -0.0015060
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S 19 1.00
4316265.0000000 0.0000170
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41661.5200000 0.0003520
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3.3122230 0.1489850
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S 19 1.00
4316265.0000000 -0.0000040
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147089.7000000 -0.0000290
41661.5200000 -0.0000770
13590.7700000 -0.0002010
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S 19 1.00
4316265.0000000 -0.0000070
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S 19 1.00
4316265.0000000 -0.0000120
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17745.6900000 -0.0000430
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17745.6900000 0.0000090
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221.4595000 0.0027380
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221.4595000 0.0041200
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Co 0
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45130.4600000 0.0029820
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168.9229000 -0.2329210
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1.6970470 -0.0058110
0.7435320 -0.0000540
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S 19 1.00
4675675.0000000 0.0000180
700161.5000000 0.0000520
159337.3000000 0.0001420
45130.4600000 0.0003670
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D 7 1.00
177.6850000 0.0041660
52.5404000 0.0328750
19.4769000 0.1373620
8.0014600 0.3890960
3.3989200 0.1757660
1.4053800 -0.6834990
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D 1 1.00
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F 1 1.00
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F 1 1.00
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F 1 1.00
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G 1 1.00
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G 1 1.00
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****
Zn 0
S 19 1.00
5820021.0000000 0.0001810
871523.4000000 0.0005170
198335.0000000 0.0013980
56176.3100000 0.0035270
18325.8200000 0.0088750
6614.9550000 0.0224190
2579.1990000 0.0558730
1068.8490000 0.1290790
465.1045000 0.2514150
210.4130000 0.3533410
97.6162900 0.2703150
44.3802000 0.0652220
21.4230800 -0.0012330
10.3089100 0.0017950
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2.1328210 0.0003480
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0.1921470 0.0000440
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S 19 1.00
5820021.0000000 -0.0000570
871523.4000000 -0.0001630
198335.0000000 -0.0004420
56176.3100000 -0.0011190
18325.8200000 -0.0028350
6614.9550000 -0.0072510
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1068.8490000 -0.0451410
465.1045000 -0.0983060
210.4130000 -0.1733870
97.6162900 -0.1868340
44.3802000 0.0652290
21.4230800 0.5320160
10.3089100 0.4835280
4.5536450 0.0815730
2.1328210 -0.0016950
0.9296970 0.0018290
0.1921470 -0.0003330
0.0875950 0.0002590
S 19 1.00
5820021.0000000 0.0000220
871523.4000000 0.0000620
198335.0000000 0.0001680
56176.3100000 0.0004250
18325.8200000 0.0010750
6614.9550000 0.0027590
2579.1990000 0.0070580
1068.8490000 0.0173590
465.1045000 0.0381960
210.4130000 0.0698660
97.6162900 0.0785690
44.3802000 -0.0304770
21.4230800 -0.3364460
10.3089100 -0.4468440
4.5536450 0.1925050
2.1328210 0.7303950
0.9296970 0.3557030
0.1921470 0.0116980
0.0875950 -0.0051350
S 19 1.00
5820021.0000000 0.0000040
871523.4000000 0.0000130
198335.0000000 0.0000340
56176.3100000 0.0000860
18325.8200000 0.0002180
6614.9550000 0.0005590
2579.1990000 0.0014290
1068.8490000 0.0035270
465.1045000 0.0077430
210.4130000 0.0143060
97.6162900 0.0160020
44.3802000 -0.0059930
21.4230800 -0.0737340
10.3089100 -0.0999900
4.5536450 0.0503190
2.1328210 0.2265840
0.9296970 0.2085750
0.1921470 -0.3426590
0.0875950 -0.5537360
S 19 1.00
5820021.0000000 -0.0000120
871523.4000000 -0.0000340
198335.0000000 -0.0000920
56176.3100000 -0.0002360
18325.8200000 -0.0005790
6614.9550000 -0.0015670
2579.1990000 -0.0037110
1068.8490000 -0.0101370
465.1045000 -0.0194410
210.4130000 -0.0435090
97.6162900 -0.0328970
44.3802000 -0.0116540
21.4230800 0.2749530
10.3089100 0.1925200
4.5536450 -0.0335680
2.1328210 -1.3737440
0.9296970 0.8944720
0.1921470 1.6527400
0.0875950 -1.4224370
S 19 1.00
5820021.0000000 0.0000170
871523.4000000 0.0000490
198335.0000000 0.0001340
56176.3100000 0.0003390
18325.8200000 0.0008570
6614.9550000 0.0022090
2579.1990000 0.0056230
1068.8490000 0.0139690
465.1045000 0.0305880
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97.6162900 0.0639310
44.3802000 -0.0204920
21.4230800 -0.3330400
10.3089100 -0.5856710
4.5536450 1.0017280
2.1328210 1.4209710
0.9296970 -2.7308990
0.1921470 2.1871820
0.0875950 -0.7685880
S 1 1.00
0.0377020 1.0000000
S 1 1.00
7.1556000 1.0000000
S 1 1.00
1.8229000 1.0000000
P 15 1.00
24411.9800000 0.0001480
5778.5180000 0.0006240
1876.8620000 0.0027340
718.2361000 0.0104840
304.8327000 0.0350530
139.0453000 0.0973300
66.8041700 0.2119030
33.2069900 0.3346760
16.9281600 0.3270750
8.6962290 0.1493830
4.3505100 0.0223870
2.1165230 0.0015560
0.9953870 0.0004640
0.3756390 0.0000630
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P 15 1.00
24411.9800000 -0.0000560
5778.5180000 -0.0002340
1876.8620000 -0.0010300
718.2361000 -0.0039780
304.8327000 -0.0134720
139.0453000 -0.0384660
66.8041700 -0.0870240
33.2069900 -0.1450960
16.9281600 -0.1409790
8.6962290 0.0487290
4.3505100 0.3525240
2.1165230 0.4523900
0.9953870 0.2638190
0.3756390 0.0375680
0.1338850 -0.0024730
P 15 1.00
24411.9800000 0.0000100
5778.5180000 0.0000430
1876.8620000 0.0001900
718.2361000 0.0007360
304.8327000 0.0024840
139.0453000 0.0071540
66.8041700 0.0161380
33.2069900 0.0273510
16.9281600 0.0261260
8.6962290 -0.0120490
4.3505100 -0.0803120
2.1165230 -0.1062960
0.9953870 -0.0655610
0.3756390 0.1890660
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P 15 1.00
24411.9800000 0.0000180
5778.5180000 0.0000750
1876.8620000 0.0003250
718.2361000 0.0012800
304.8327000 0.0042430
139.0453000 0.0124460
66.8041700 0.0274640
33.2069900 0.0481910
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4.3505100 -0.1593140
2.1165230 -0.1756920
0.9953870 -0.0747810
0.3756390 0.4845400
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P 15 1.00
24411.9800000 0.0000410
5778.5180000 0.0001670
1876.8620000 0.0007710
718.2361000 0.0028180
304.8327000 0.0101770
139.0453000 0.0271970
66.8041700 0.0671150
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2.1165230 -0.4709370
0.9953870 0.9185580
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P 1 1.00
0.0460230 1.0000000
P 1 1.00
10.2625000 1.0000000
P 1 1.00
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D 7 1.00
210.9473000 0.0023530
62.3915100 0.0183840
23.2648200 0.0762730
9.6233420 0.2008410
4.1394180 0.3289980
1.7440790 0.3618560
0.6953250 0.2736090
D 7 1.00
210.9473000 0.0032890
62.3915100 0.0258270
23.2648200 0.1099330
9.6233420 0.3017170
4.1394180 0.3873400
1.7440790 -0.0503910
0.6953250 -0.5385100
D 7 1.00
210.9473000 0.0037910
62.3915100 0.0316320
23.2648200 0.1315250
9.6233420 0.4230030
4.1394180 0.1330790
1.7440790 -0.7721180
0.6953250 -0.1077820
D 1 1.00
0.2487240 1.0000000
D 1 1.00
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D 1 1.00
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F 1 1.00
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F 1 1.00
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F 1 1.00
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G 1 1.00
9.2476000 1.0000000
G 1 1.00
4.0243000 1.0000000
S 1 1.00
0.0162300 1.0000000
P 1 1.00
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D 1 1.00
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F 1 1.00
0.5365400 1.0000000
G 1 1.00
1.7512600 1.0000000
****
|