PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-11-09 07:33:48 +01:00
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e14e8ac278
QuAcK/basis/tzvp
Pierre-Francois Loos 847160ad09 basis
2020-01-17 13:57:03 +01:00

332 lines
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HYDROGEN
S 3
1 50.9991780 0.0096605
2 7.4832181 0.0737289
3 1.7774676 0.2958581
S 1
1 0.5193295 1.0000000
S 1
1 0.1541100 1.0000000
P 1
1 0.7500000 1.0000000
CARBON
S 7
1 5784.1571000 0.0008190
2 869.3035000 0.0062935
3 198.5116400 0.0317812
4 56.4299010 0.1172734
5 18.2854570 0.3034763
6 6.4487146 0.4535214
7 2.3418596 0.2430591
S 1
1 5.4595328 1.0000000
S 1
1 0.4781968 1.0000000
S 1
1 0.1457301 1.0000000
P 4
1 34.2585630 0.0058043
2 7.8638954 0.0406403
3 2.3445193 0.1550219
4 0.7961715 0.3531444
P 1
1 0.2726804 1.0000000
P 1
1 0.0892605 1.0000000
D 1
1 0.6000000 1.0000000
NITROGEN
S 7
1 8104.1761000 0.0007969
2 1217.3138000 0.0061289
3 277.7399300 0.0310471
4 78.8475980 0.1153682
5 25.5371610 0.3025738
6 9.0045711 0.4557913
7 3.2835278 0.2430208
S 1
1 7.8493573 1.0000000
S 1
1 0.6862239 1.0000000
S 1
1 0.2035026 1.0000000
P 4
1 49.0146080 -0.0059007
2 11.3166710 -0.0416444
3 3.4034053 -0.1610249
4 1.1611107 -0.3583538
P 1
1 0.3953358 1.0000000
P 1
1 0.1268981 1.0000000
D 1
1 0.7000000 1.0000000
OXYGEN
S 7
1 10814.4020000 0.0007809
2 1623.7532000 0.0060102
3 370.1827400 0.0305222
4 104.9747500 0.1140089
5 33.9844220 0.3019574
6 11.9843120 0.4571107
7 4.3859704 0.2432478
S 1
1 10.6300340 1.0000000
S 1
1 0.9398526 1.0000000
S 1
1 0.2766213 1.0000000
P 4
1 61.5442180 0.0066238
2 14.2761940 0.0464642
3 4.3317679 0.1744229
4 1.4766043 0.3666115
P 1
1 0.4959857 1.0000000
P 1
1 0.1544836 1.0000000
D 1
1 0.8000000 1.0000000
FLUORINE
S 7
1 13652.1010000 0.0007873
2 2050.2870000 0.0060550
3 467.6871200 0.0307289
4 132.7635000 0.1146453
5 43.0763810 0.3037706
6 15.2288280 0.4573067
7 5.6051180 0.2395779
S 1
1 13.8479360 1.0000000
S 1
1 1.2266886 1.0000000
S 1
1 0.3574564 1.0000000
P 4
1 78.9617520 0.0067827
2 18.3478800 0.0478976
3 5.5871888 0.1793841
4 1.9018474 0.3692989
P 1
1 0.6333652 1.0000000
P 1
1 0.1933455 1.0000000
D 1
1 1.0000000 1.0000000
ALUMINUM
S 7
1 36088.1520000 0.0005976
2 5334.3620000 0.0047091
3 1199.0892000 0.0245538
4 334.0744700 0.0967110
5 106.1290600 0.2768191
6 36.8828020 0.4645259
7 13.3326880 0.2814003
S 3
1 30.1581280 0.0877714
2 2.9732774 -0.5715000
3 1.0163812 -0.5066880
S 1
1 1.4907612 1.0000000
S 1
1 0.1693572 1.0000000
S 1
1 0.0617897 1.0000000
P 6
1 286.9581500 0.0035185
2 66.1673080 0.0283355
3 20.3217950 0.1262028
4 7.0858235 0.3283870
5 2.5222104 0.4712921
6 0.8630686 0.2733518
P 1
1 0.3761255 1.0000000
P 1
1 0.1266286 1.0000000
P 1
1 0.0426843 1.0000000
D 1
1 0.3000000 1.0000000
SILICON
S 7
1 42393.9270000 -0.0005895
2 6264.1129000 -0.0046483
3 1407.8552000 -0.0242470
4 392.2039600 -0.0956786
5 124.6268800 -0.2748168
6 43.3672480 -0.4640238
7 15.7102370 -0.2847122
S 3
1 35.2235690 0.0900852
2 3.5517236 -0.5764525
3 1.2528818 -0.5002972
S 1
1 1.9452047 1.0000000
S 1
1 0.2368547 1.0000000
S 1
1 0.0859243 1.0000000
P 6
1 368.5214700 0.0031446
2 83.6558130 0.0262447
3 25.6576850 0.1196279
4 8.9925564 0.3209705
5 3.2480686 0.4750237
6 1.1380729 0.2774066
P 1
1 0.5284094 1.0000000
P 1
1 0.1831337 1.0000000
P 1
1 0.0625550 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 7
1 48863.3540000 -0.0005865
2 7253.0457000 -0.0046008
3 1632.6022000 -0.0239864
4 454.9823000 -0.0947864
5 144.6226000 -0.2730769
6 50.3827230 -0.4635665
7 18.2866900 -0.2875813
S 3
1 40.7125200 0.0921010
2 4.1800189 -0.5820485
3 1.5111173 -0.4937273
S 1
1 2.4442465 1.0000000
S 1
1 0.3116418 1.0000000
S 1
1 0.1120119 1.0000000
P 6
1 435.2945700 -0.0030635
2 101.3544900 -0.0248674
3 31.4116590 -0.1147112
4 11.0759770 -0.3153050
5 4.0461809 -0.4779211
6 1.4423814 -0.2800161
P 1
1 0.7002308 1.0000000
P 1
1 0.2448107 1.0000000
P 1
1 0.0829896 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 7
1 56415.5800000 -0.0005778
2 8345.2689000 -0.0045513
3 1876.3041000 -0.0237472
4 522.7321600 -0.0939807
5 166.1749100 -0.2715021
6 57.9454220 -0.4631538
7 21.0667450 -0.2901939
S 3
1 46.6193150 -0.0938901
2 4.8598910 0.5877892
3 1.7911819 0.4873486
S 1
1 2.9765954 1.0000000
S 1
1 0.3942261 1.0000000
S 1
1 0.1416732 1.0000000
P 6
1 520.4203400 -0.0029302
2 120.4299700 -0.0241101
3 37.3906240 -0.1121763
4 13.2484500 -0.3123067
5 4.8881277 -0.4801109
6 1.7649320 -0.2793977
P 1
1 0.8892067 1.0000000
P 1
1 0.3103283 1.0000000
P 1
1 0.1030676 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 7
1 63923.6260000 -0.0005741
2 9525.9870000 -0.0044851
3 2146.3116000 -0.0233937
4 598.0274100 -0.0928049
5 190.0285500 -0.2693196
6 66.2619630 -0.4629613
7 24.0966080 -0.2937123
S 3
1 52.9332530 0.0954770
2 5.5923080 -0.5930161
3 2.0939560 -0.4816896
S 1
1 3.5576859 1.0000000
S 1
1 0.4847469 1.0000000
S 1
1 0.1733046 1.0000000
P 6
1 583.2011500 -0.0030511
2 135.4472500 -0.0249121
3 42.3356250 -0.1147106
4 15.1542700 -0.3147476
5 5.6830677 -0.4781012
6 2.0902390 -0.2717695
P 1
1 1.0979970 1.0000000
P 1
1 0.3822761 1.0000000
P 1
1 0.1249985 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 7
1 71235.4630000 -0.0005786
2 10643.4330000 -0.0045044
3 2402.5448000 -0.0234452
4 670.3890600 -0.0928603
5 213.3600100 -0.2691955
6 74.5580880 -0.4623268
7 27.1996410 -0.2939969
S 3
1 59.6961980 0.0968550
2 6.3703543 -0.5988462
3 2.4160646 -0.4755397
S 1
1 4.1865047 1.0000000
S 1
1 0.5830501 1.0000000
S 1
1 0.2070069 1.0000000
P 6
1 699.4256400 0.0027769
2 163.5830400 0.0227069
3 51.1460160 0.1073837
4 18.2560580 0.3060700
5 6.8415056 0.4829578
6 2.5182546 0.2816344
P 1
1 1.3256352 1.0000000
P 1
1 0.4621947 1.0000000
P 1
1 0.1503712 1.0000000
D 1
1 0.8500000 1.0000000
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