/usr/share/nwchem/libraries/3-21gs is in nwchem-data 6.6+r27746-2.
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# Elements References
# -------- ----------
# H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
# Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
# J. Am. Chem. Soc. 104, 2797 (1983).
# K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
# Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
# Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
# Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
# Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets.
# E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
#
# Elements Reference
# -------- ----------
# Na - Ar: W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and
# J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
#
basis "H_3-21G*" CARTESIAN
H S
5.447178000 0.15628500
0.824547000 0.90469100
H S
0.183192000 1.00000000
end
basis "He_3-21G*" CARTESIAN
He S
13.626700000 0.17523000
1.999350000 0.89348300
He S
0.382993000 1.00000000
end
basis "Li_3-21G*" CARTESIAN
Li S
36.838200000 0.06966860
5.481720000 0.38134600
1.113270000 0.68170200
Li SP
0.540205000 -0.26312700 0.16154600
0.102255000 1.14339000 0.91566300
Li SP
0.028565000 1.00000000 1.00000000
end
basis "Be_3-21G*" CARTESIAN
Be S
71.887600000 0.06442630
10.728900000 0.36609600
2.222050000 0.69593400
Be SP
1.295480000 -0.42106400 0.20513200
0.268881000 1.22407000 0.88252800
Be SP
0.077350000 1.00000000 1.00000000
end
basis "B_3-21G*" CARTESIAN
B S
116.434000000 0.06296050
17.431400000 0.36330400
3.680160000 0.69725500
B SP
2.281870000 -0.36866200 0.23115200
0.465248000 1.19944000 0.86676400
B SP
0.124328000 1.00000000 1.00000000
end
basis "C_3-21G*" CARTESIAN
C S
172.256000000 0.06176690
25.910900000 0.35879400
5.533350000 0.70071300
C SP
3.664980000 -0.39589700 0.23646000
0.770545000 1.21584000 0.86061900
C SP
0.195857000 1.00000000 1.00000000
end
basis "N_3-21G*" CARTESIAN
N S
242.766000000 0.05986570
36.485100000 0.35295500
7.814490000 0.70651300
N SP
5.425220000 -0.41330100 0.23797200
1.149150000 1.22442000 0.85895300
N SP
0.283205000 1.00000000 1.00000000
end
basis "O_3-21G*" CARTESIAN
O S
322.037000000 0.05923940
48.430800000 0.35150000
10.420600000 0.70765800
O SP
7.402940000 -0.40445300 0.24458600
1.576200000 1.22156000 0.85395500
O SP
0.373684000 1.00000000 1.00000000
end
basis "F_3-21G*" CARTESIAN
F S
413.801000000 0.05854830
62.244600000 0.34930800
13.434000000 0.70963200
F SP
9.777590000 -0.40732700 0.24668000
2.086170000 1.22314000 0.85232100
F SP
0.482383000 1.00000000 1.00000000
end
basis "Ne_3-21G*" CARTESIAN
Ne S
515.724000000 0.05814300
77.653800000 0.34795100
16.813600000 0.71071400
Ne SP
12.483000000 -0.40992200 0.24746000
2.664510000 1.22431000 0.85174300
Ne SP
0.606250000 1.00000000 1.00000000
end
basis "Na_3-21G*" CARTESIAN
Na S
547.6130000 0.0674911
82.0678000 0.3935050
17.6917000 0.6656050
Na SP
17.5407000 -0.1119370 0.1282330
3.7939800 0.2546540 0.4715330
0.9064410 0.8444170 0.6042730
Na SP
0.5018240 -0.2196600 0.0090665
0.0609458 1.0891200 0.9972020
Na SP
0.0244349 1.0000000 1.0000000
Na D
0.1750000 1.0000000
end
basis "Mg_3-21G*" CARTESIAN
Mg S
652.8410000 0.0675982
98.3805000 0.3917780
21.2996000 0.6666610
Mg SP
23.3727000 -0.1102460 0.1210140
5.1995300 0.1841190 0.4628100
1.3150800 0.8963990 0.6069070
Mg SP
0.6113490 -0.3611010 0.0242633
0.1418410 1.2150500 0.9866730
Mg SP
0.0464011 1.0000000 1.0000000
Mg D
0.1750000 1.0000000
end
basis "Al_3-21G*" CARTESIAN
Al S
775.7370000 0.0668347
116.9520000 0.3890610
25.3326000 0.6694680
Al SP
29.4796000 -0.1079020 0.1175740
6.6331400 0.1462450 0.4611740
1.7267500 0.9237300 0.6055350
Al SP
0.9461600 -0.3203270 0.0519383
0.2025060 1.1841200 0.9726600
Al SP
0.0639088 1.0000000 1.0000000
Al D
0.3250000 1.0000000
end
basis "Si_3-21G*" CARTESIAN
Si S
910.6550000 0.0660823
137.3360000 0.3862290
29.7601000 0.6723800
Si SP
36.6716000 -0.1045110 0.1133550
8.3172900 0.1074100 0.4575780
2.2164500 0.9514460 0.6074270
Si SP
1.0791300 -0.3761080 0.0671030
0.3024220 1.2516500 0.9568830
Si SP
0.0933392 1.0000000 1.0000000
Si D
0.4500000 1.0000000
end
basis "P_3-21G*" CARTESIAN
P S
1054.9000000 0.0655410
159.1950000 0.3840360
34.5304000 0.6745410
P SP
44.2866000 -0.1021300 0.1108510
10.1019000 0.0815920 0.4564950
2.7399700 0.9697880 0.6069360
P SP
1.2186500 -0.3714950 0.0915820
0.3955460 1.2709900 0.9349240
P SP
0.1228110 1.0000000 1.0000000
P D
0.5500000 1.0000000
end
basis "S_3-21G*" CARTESIAN
S S
1210.6200000 0.0650070
182.7470000 0.3820400
39.6673000 0.6765450
S SP
52.2236000 -0.1003100 0.1096460
11.9629000 0.0650880 0.4576490
3.2891100 0.9814550 0.6042610
S SP
1.2238400 -0.2860890 0.1647770
0.4573030 1.2280600 0.8708550
S SP
0.1422690 1.0000000 1.0000000
S D
0.6500000 1.0000000
end
basis "Cl_3-21G*" CARTESIAN
Cl S
1376.4000000 0.0645827
207.8570000 0.3803630
45.1554000 0.6781900
Cl SP
60.8014000 -0.0987639 0.1085980
13.9765000 0.0511338 0.4586820
3.8871000 0.9913370 0.6019620
Cl SP
1.3529900 -0.2224010 0.2192160
0.5269550 1.1825200 0.8223210
Cl SP
0.1667140 1.0000000 1.0000000
Cl D
0.7500000 1.0000000
end
basis "Ar_3-21G*" CARTESIAN
Ar S
1553.7100000 0.0641707
234.6780000 0.3787970
51.0121000 0.6797520
Ar SP
70.0453000 -0.0974661 0.1076190
16.1473000 0.0390569 0.4595760
4.5349200 0.9999160 0.6000410
Ar SP
1.5420900 -0.1768660 0.2556870
0.6072670 1.1469000 0.7898420
Ar SP
0.1953730 1.0000000 1.0000000
Ar D
0.8500000 1.0000000
end
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