/usr/share/nwchem/libraries/cc-pvdz-f12 is in nwchem-data 6.6+r27746-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Elements References
# -------- ----------
# H He B C N O F Ne Al Si P S Cl Ar: K.A. Peterson, T.B. Adler, and H.-J. Werner, Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B?Ne, and Al?Ar, Journal of Chemical Physics 128, 084102 (2008).
# Li Be Na Mg: J. Grant Hill and Kirk A. Peterson, Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg, Physical Chemistry Chemical Physics 12, 10460 (2010).
#
basis "H_cc-pVDZ-F12" SPHERICAL
H S
33.8700000 0.0060680
5.0950000 0.0453080
1.1590000 0.2028220
H S
0.3258000 1.0000000
H S
0.1027000 1.0000000
H P
1.1046000 1.0000000
H P
0.2845000 1.0000000
end
basis "He_cc-pVDZ-F12" SPHERICAL
He S
234.0000000 0.0025870
35.1600000 0.0195330
7.9890000 0.0909980
2.2120000 0.2720500
He S
0.6669000 1.0000000
He S
0.2089000 1.0000000
He S
0.0513800 1.0000000
He P
0.9781000 1.0000000
He P
0.3590000 1.0000000
end
basis "Li_cc-pVDZ-F12" SPHERICAL
Li S
5988.0000000 0.0001330 -0.0000210
898.9000000 0.0010250 -0.0001610
205.9000000 0.0052720 -0.0008200
59.2400000 0.0209290 -0.0033260
19.8700000 0.0663400 -0.0105190
7.4060000 0.1657750 -0.0280970
2.9300000 0.3150380 -0.0559360
1.1890000 0.3935230 -0.0992370
0.4798000 0.1908700 -0.1121890
Li S
0.0750900 1.0000000
Li S
0.0283200 1.0000000
Li S
0.0076000 1.0000000
Li P
3.2660000 0.0086300
0.6511000 0.0475380
Li P
0.1696000 1.0000000
Li P
0.0557800 1.0000000
Li P
0.0205000 1.0000000
Li P
0.0091000 1.0000000
Li D
0.1484380 1.0000000
Li D
0.0684730 1.0000000
end
basis "Be_cc-pVDZ-F12" SPHERICAL
Be S
6863.0000000 0.0002360 -0.0000430
1030.0000000 0.0018260 -0.0003330
234.7000000 0.0094520 -0.0017360
66.5600000 0.0379570 -0.0070120
21.6900000 0.1199650 -0.0231260
7.7340000 0.2821620 -0.0581380
2.9160000 0.4274040 -0.1145560
1.1300000 0.2662780 -0.1359080
0.1101000 -0.0072750 0.5774410
Be S
0.2577000 1.0000000
Be S
0.0440900 1.0000000
Be S
0.0147000 1.0000000
Be P
7.4360000 0.0107360
1.5770000 0.0628540
Be P
0.4352000 1.0000000
Be P
0.1438000 1.0000000
Be P
0.0499400 1.0000000
Be P
0.0093000 1.0000000
Be D
0.2992840 1.0000000
Be D
0.1250500 1.0000000
end
basis "B_cc-pVDZ-F12" SPHERICAL
B S
5473.0000000 0.0005550 -0.0001120
820.9000000 0.0042910 -0.0008680
186.8000000 0.0219490 -0.0044840
52.8300000 0.0844410 -0.0176830
17.0800000 0.2385570 -0.0536390
5.9990000 0.4350720 -0.1190050
2.2080000 0.3419550 -0.1658240
0.2415000 -0.0095450 0.5959810
B S
0.5879000 1.0000000
B S
0.0861000 1.0000000
B S
0.0291400 1.0000000
B P
12.0500000 0.0131180
2.6130000 0.0798960
B P
0.7475000 1.0000000
B P
0.2385000 1.0000000
B P
0.0769800 1.0000000
B P
0.0209600 1.0000000
B D
0.8424000 1.0000000
B D
0.2434000 1.0000000
end
basis "C_cc-pVDZ-F12" SPHERICAL
C S
8236.0000000 0.0005310 -0.0001130
1235.0000000 0.0041080 -0.0008780
280.8000000 0.0210870 -0.0045400
79.2700000 0.0818530 -0.0181330
25.5900000 0.2348170 -0.0557600
8.9970000 0.4344010 -0.1268950
3.3190000 0.3461290 -0.1703520
0.3643000 -0.0089830 0.5986840
C S
0.9059000 1.0000000
C S
0.1285000 1.0000000
C S
0.0440200 1.0000000
C P
18.7100000 0.0140310
4.1330000 0.0868660
C P
1.2000000 1.0000000
C P
0.3827000 1.0000000
C P
0.1209000 1.0000000
C P
0.0356900 1.0000000
C D
0.9946000 1.0000000
C D
0.2977000 1.0000000
end
basis "N_cc-pVDZ-F12" SPHERICAL
N S
11420.0000000 0.0005230 -0.0001150
1712.0000000 0.0040450 -0.0008950
389.3000000 0.0207750 -0.0046240
110.0000000 0.0807270 -0.0185280
35.5700000 0.2330740 -0.0573390
12.5400000 0.4335010 -0.1320760
4.6440000 0.3474720 -0.1725100
0.5118000 -0.0085080 0.5999440
N S
1.2930000 1.0000000
N S
0.1787000 1.0000000
N S
0.0576000 1.0000000
N P
26.6300000 0.0146700
5.9480000 0.0917640
N P
1.7420000 1.0000000
N P
0.5550000 1.0000000
N P
0.1725000 1.0000000
N P
0.0491000 1.0000000
N D
1.3379000 1.0000000
N D
0.4237000 1.0000000
end
basis "O_cc-pVDZ-F12" SPHERICAL
O S
15330.0000000 0.0005080 -0.0001150
2299.0000000 0.0039290 -0.0008950
522.4000000 0.0202430 -0.0046360
147.3000000 0.0791810 -0.0187240
47.5500000 0.2306870 -0.0584630
16.7600000 0.4331180 -0.1364630
6.2070000 0.3502600 -0.1757400
0.6882000 -0.0081540 0.6034180
O S
1.7520000 1.0000000
O S
0.2384000 1.0000000
O S
0.0737600 1.0000000
O P
34.4600000 0.0159280
7.7490000 0.0997400
O P
2.2800000 1.0000000
O P
0.7156000 1.0000000
O P
0.2140000 1.0000000
O P
0.0597400 1.0000000
O D
1.4712000 1.0000000
O D
0.4799000 1.0000000
end
basis "F_cc-pVDZ-F12" SPHERICAL
F S
19500.0000000 0.0005070 -0.0001170
2923.0000000 0.0039230 -0.0009120
664.5000000 0.0202000 -0.0047170
187.5000000 0.0790100 -0.0190860
60.6200000 0.2304390 -0.0596550
21.4200000 0.4328720 -0.1400100
7.9500000 0.3499640 -0.1767820
0.8815000 -0.0078920 0.6050430
F S
2.2570000 1.0000000
F S
0.3041000 1.0000000
F S
0.0915800 1.0000000
F P
43.8800000 0.0166650
9.9260000 0.1044720
F P
2.9300000 1.0000000
F P
0.9132000 1.0000000
F P
0.2672000 1.0000000
F P
0.0736100 1.0000000
F D
1.9183000 1.0000000
F D
0.5846000 1.0000000
end
basis "Ne_cc-pVDZ-F12" SPHERICAL
Ne S
24350.0000000 0.0005020 -0.0001180
3650.0000000 0.0038810 -0.0009150
829.6000000 0.0199970 -0.0047370
234.0000000 0.0784180 -0.0192330
75.6100000 0.2296760 -0.0603690
26.7300000 0.4327220 -0.1425080
9.9270000 0.3506420 -0.1777100
1.1020000 -0.0076450 0.6058360
Ne S
2.8360000 1.0000000
Ne S
0.3782000 1.0000000
Ne S
0.1133000 1.0000000
Ne P
54.7000000 0.0171510
12.4300000 0.1076560
Ne P
3.6790000 1.0000000
Ne P
1.1430000 1.0000000
Ne P
0.3300000 1.0000000
Ne P
0.0917500 1.0000000
Ne D
2.8298000 1.0000000
Ne D
0.7471000 1.0000000
end
basis "Na_cc-pVDZ-F12" SPHERICAL
Na S
423000.0000000 0.0000181 -0.0000044 0.0000007
63340.0000000 0.0001404 -0.0000343 0.0000052
14410.0000000 0.0007384 -0.0001801 0.0000271
4077.0000000 0.0031118 -0.0007639 0.0001146
1328.0000000 0.0112081 -0.0027525 0.0004151
478.6000000 0.0352828 -0.0088602 0.0013298
186.2000000 0.0959897 -0.0247939 0.0037560
76.9200000 0.2137350 -0.0605995 0.0091403
33.3200000 0.3486880 -0.1164460 0.0179859
15.0000000 0.3245660 -0.1624370 0.0251477
6.8690000 0.1126330 -0.0438891 0.0076352
2.6830000 0.0070680 0.3379170 -0.0614589
1.1090000 0.0005980 0.5613470 -0.1157210
0.0601500 -0.0000053 0.0040675 0.6264060
Na S
0.4540000 1.0000000
Na S
0.0238200 1.0000000
Na S
0.0067000 1.0000000
Na P
243.3000000 0.0022439 -0.0002224
57.3900000 0.0173997 -0.0017428
18.1000000 0.0774125 -0.0077546
6.5750000 0.2191020 -0.0225187
2.5210000 0.3785220 -0.0384330
0.9607000 0.3949020 -0.0450177
0.3512000 0.1604240 -0.0192132
0.0982700 0.0023331 0.1826970
0.0373400 0.0019954 0.5578970
Na P
0.0150000 1.0000000
Na P
0.0060000 1.0000000
Na P
3.3342860 1.0000000
Na P
0.0883620 1.0000000
Na D
0.8963110 1.0000000
Na D
0.1107450 1.0000000
Na D
0.0561760 1.0000000
end
basis "Mg_cc-pVDZ-F12" SPHERICAL
Mg S
164900.0000000 0.0000730 -0.0000184 0.0000036
24710.0000000 0.0005667 -0.0001435 0.0000276
5628.0000000 0.0029627 -0.0007487 0.0001444
1596.0000000 0.0122962 -0.0031441 0.0006057
521.0000000 0.0427324 -0.0110481 0.0021353
188.0000000 0.1230130 -0.0336058 0.0064993
73.0100000 0.2748320 -0.0825946 0.0161446
29.9000000 0.4018180 -0.1593140 0.0315766
12.5400000 0.2646970 -0.1528880 0.0316374
4.3060000 0.0332612 0.1908490 -0.0439140
1.8260000 -0.0044133 0.5799640 -0.1510930
0.7417000 0.0020602 0.3720290 -0.2176680
0.0761200 0.0007082 -0.0119344 0.5472450
Mg S
0.1457000 1.0000000
Mg S
0.0331000 1.0000000
Mg S
0.0120000 1.0000000
Mg P
316.9000000 0.0020753 -0.0003297
74.8600000 0.0162869 -0.0025875
23.7200000 0.0738697 -0.0119120
8.6690000 0.2142970 -0.0350227
3.3630000 0.3821540 -0.0639968
1.3100000 0.3981780 -0.0704436
0.4911000 0.1528780 -0.0375836
0.2364000 -0.0043754 0.1770430
0.0873300 0.0062958 0.5667070
Mg P
0.0323700 1.0000000
Mg P
0.0090000 1.0000000
Mg P
3.1820390 1.0000000
Mg P
0.1718480 1.0000000
Mg D
1.4313080 1.0000000
Mg D
0.1994320 1.0000000
Mg D
0.0909370 1.0000000
end
basis "Al_cc-pVDZ-F12" SPHERICAL
Al S
205500.0000000 0.0000679 -0.0000176 0.0000041
30780.0000000 0.0005271 -0.0001372 0.0000317
7006.0000000 0.0027620 -0.0007189 0.0001661
1985.0000000 0.0114728 -0.0030115 0.0006950
649.1000000 0.0398188 -0.0106014 0.0024551
235.0000000 0.1150400 -0.0321345 0.0074460
91.6200000 0.2608870 -0.0803156 0.0188253
37.6700000 0.3963860 -0.1567940 0.0372772
15.9100000 0.2845970 -0.1683760 0.0419496
5.8500000 0.0444583 0.1268790 -0.0354375
2.5420000 -0.0048984 0.5614940 -0.1751320
1.0570000 0.0026125 0.4366130 -0.2762030
0.1455000 0.0007221 -0.0114563 0.6528090
Al S
0.2931000 1.0000000
Al S
0.0565000 1.0000000
Al S
0.0221000 1.0000000
Al P
444.4000000 0.0016279 -0.0002863
105.1000000 0.0130687 -0.0024231
33.4700000 0.0612341 -0.0108658
12.3300000 0.1878700 -0.0364307
4.8690000 0.3604520 -0.0641074
1.9610000 0.4084540 -0.0972239
0.7834000 0.1886400 0.0147437
0.1888000 0.0097651 0.5034480
Al P
0.0555700 1.0000000
Al P
0.0146000 1.0000000
Al P
3.1681000 1.0000000
Al P
0.3431000 1.0000000
Al D
2.0108000 1.0000000
Al D
0.4092000 1.0000000
Al D
0.1363000 1.0000000
end
basis "Si_cc-pVDZ-F12" SPHERICAL
Si S
254900.0000000 0.0000625 -0.0000166 0.0000043
38190.0000000 0.0004856 -0.0001293 0.0000331
8690.0000000 0.0025452 -0.0006788 0.0001740
2462.0000000 0.0105866 -0.0028412 0.0007276
804.8000000 0.0368787 -0.0100551 0.0025833
291.3000000 0.1074790 -0.0305774 0.0078635
113.6000000 0.2479360 -0.0777256 0.0202155
46.7500000 0.3909270 -0.1542360 0.0407320
19.8200000 0.3020260 -0.1803680 0.0499358
7.7080000 0.0559236 0.0798218 -0.0249396
3.3400000 -0.0040241 0.5474410 -0.1903500
1.4020000 0.0025803 0.4801190 -0.3183500
0.2070000 0.0006079 -0.0106996 0.6811800
Si S
0.4387000 1.0000000
Si S
0.0794400 1.0000000
Si S
0.0330000 1.0000000
Si P
481.5000000 0.0019204 -0.0004052
113.9000000 0.0153552 -0.0033590
36.2300000 0.0713991 -0.0152860
13.3400000 0.2130520 -0.0489218
5.2520000 0.3903540 -0.0855008
2.1200000 0.3937210 -0.1121370
0.8561000 0.1325650 0.0618274
0.2528000 0.0039563 0.5519190
Si P
0.0788900 1.0000000
Si P
0.0237000 1.0000000
Si P
3.3257000 1.0000000
Si P
0.4434000 1.0000000
Si D
2.7772000 1.0000000
Si D
0.5537000 1.0000000
Si D
0.1821000 1.0000000
end
basis "P_cc-pVDZ-F12" SPHERICAL
P S
312400.0000000 0.0000577 -0.0000157 0.0000043
46800.0000000 0.0004483 -0.0001217 0.0000334
10650.0000000 0.0023494 -0.0006397 0.0001759
3018.0000000 0.0097827 -0.0026743 0.0007343
986.8000000 0.0341467 -0.0094983 0.0026178
357.4000000 0.1002040 -0.0289349 0.0079785
139.6000000 0.2343720 -0.0745121 0.0207940
57.6300000 0.3824340 -0.1499380 0.0424446
24.6000000 0.3180880 -0.1894670 0.0563436
10.1200000 0.0707788 0.0363270 -0.0127358
4.2830000 -0.0018180 0.5288160 -0.1964950
1.8050000 0.0021618 0.5191150 -0.3535550
0.2782000 0.0004323 -0.0092570 0.7009120
P S
0.6158000 1.0000000
P S
0.1055000 1.0000000
P S
0.0409000 1.0000000
P P
504.9000000 0.0023373 -0.0005552
119.4000000 0.0185410 -0.0044591
37.9600000 0.0849693 -0.0206350
13.9500000 0.2446150 -0.0617694
5.4570000 0.4227660 -0.1089240
2.1770000 0.3684390 -0.1055990
0.8010000 0.0772734 0.1534830
0.2877000 -0.0037901 0.5769810
P P
0.0971400 1.0000000
P P
0.0307000 1.0000000
P P
3.9543000 1.0000000
P P
0.5515000 1.0000000
P D
3.6109000 1.0000000
P D
0.6827000 1.0000000
P D
0.2205000 1.0000000
end
basis "S_cc-pVDZ-F12" SPHERICAL
S S
374100.0000000 0.0000542 -0.0000150 0.0000044
56050.0000000 0.0004209 -0.0001162 0.0000337
12760.0000000 0.0022070 -0.0006116 0.0001777
3615.0000000 0.0091926 -0.0025537 0.0007411
1183.0000000 0.0321123 -0.0090871 0.0026459
428.8000000 0.0946683 -0.0277045 0.0080749
167.8000000 0.2236300 -0.0720020 0.0212276
69.4700000 0.3743930 -0.1464390 0.0438323
29.8400000 0.3291080 -0.1951500 0.0612716
12.7200000 0.0847038 0.0081919 -0.0036151
5.2440000 0.0004409 0.5166010 -0.2045100
2.2190000 0.0016483 0.5421780 -0.3818710
0.3490000 0.0003013 -0.0091807 0.7141470
S S
0.7767000 1.0000000
S S
0.1322000 1.0000000
S S
0.0497000 1.0000000
S P
574.4000000 0.0024226 -0.0006201
135.8000000 0.0192796 -0.0049388
43.1900000 0.0885401 -0.0232647
15.8700000 0.2546540 -0.0685195
6.2080000 0.4339840 -0.1238960
2.4830000 0.3549530 -0.0969499
0.8688000 0.0618941 0.2282150
0.3229000 -0.0050298 0.5693940
S P
0.1098000 1.0000000
S P
0.0351000 1.0000000
S P
4.3429000 1.0000000
S P
0.6433000 1.0000000
S D
4.4754000 1.0000000
S D
0.7881000 1.0000000
S D
0.2532000 1.0000000
end
basis "Cl_cc-pVDZ-F12" SPHERICAL
Cl S
456100.0000000 0.0000493 -0.0000138 0.0000042
68330.0000000 0.0003830 -0.0001073 0.0000324
15550.0000000 0.0020085 -0.0005651 0.0001711
4405.0000000 0.0083856 -0.0023614 0.0007142
1439.0000000 0.0294703 -0.0084589 0.0025671
520.4000000 0.0878325 -0.0259638 0.0078855
203.1000000 0.2114730 -0.0686362 0.0210867
83.9600000 0.3653640 -0.1418740 0.0442264
36.2000000 0.3408840 -0.1993190 0.0651670
15.8300000 0.1021330 -0.0195662 0.0060301
6.3340000 0.0031168 0.4997410 -0.2064950
2.6940000 0.0010575 0.5637360 -0.4058710
0.4313000 0.0001561 -0.0083509 0.7256610
Cl S
0.9768000 1.0000000
Cl S
0.1625000 1.0000000
Cl S
0.0591000 1.0000000
Cl P
663.3000000 0.0024045 -0.0006521
156.8000000 0.0192148 -0.0051944
49.9800000 0.0885097 -0.0246938
18.4200000 0.2560200 -0.0728167
7.2400000 0.4369270 -0.1340300
2.9220000 0.3503340 -0.0947742
1.0220000 0.0585495 0.2622890
0.3818000 -0.0045842 0.5646670
Cl P
0.1301000 1.0000000
Cl P
0.0419000 1.0000000
Cl P
4.8105000 1.0000000
Cl P
0.8030000 1.0000000
Cl D
6.2142000 1.0000000
Cl D
0.9921000 1.0000000
Cl D
0.3064000 1.0000000
end
basis "Ar_cc-pVDZ-F12" SPHERICAL
Ar S
545000.0000000 0.0000456 -0.0000130 0.0000040
81640.0000000 0.0003541 -0.0001004 0.0000314
18580.0000000 0.0018580 -0.0005296 0.0001656
5261.0000000 0.0077685 -0.0022140 0.0006917
1717.0000000 0.0274232 -0.0079684 0.0024979
619.9000000 0.0823836 -0.0245803 0.0077107
241.6000000 0.2012300 -0.0657798 0.0208714
99.7900000 0.3567810 -0.1379420 0.0443965
43.1500000 0.3495630 -0.2016300 0.0680224
19.1400000 0.1182660 -0.0412834 0.0141350
7.4880000 0.0056019 0.4846800 -0.2074890
3.2050000 0.0004835 0.5792240 -0.4250450
0.5204000 0.0000292 -0.0072755 0.7336270
Ar S
1.1960000 1.0000000
Ar S
0.1954000 1.0000000
Ar S
0.0685000 1.0000000
Ar P
761.8000000 0.0023698 -0.0006672
180.2000000 0.0190199 -0.0053272
57.5000000 0.0880807 -0.0255494
21.2400000 0.2563770 -0.0757197
8.3880000 0.4387110 -0.1411330
3.4160000 0.3475690 -0.0932768
1.2060000 0.0566740 0.2828720
0.4523000 -0.0052388 0.5624500
Ar P
0.1545000 1.0000000
Ar P
0.0487000 1.0000000
Ar P
5.4424000 1.0000000
Ar P
0.9664000 1.0000000
Ar D
7.8669000 1.0000000
Ar D
1.1969000 1.0000000
Ar D
0.3460000 1.0000000
end
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