/usr/share/nwchem/libraries/lanl2-10s8p7d3f2g is in nwchem-data 6.3+r1-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 | # Lanl2-[10s8p7d3f2g] EMSL Basis Set Exchange Library 3/15/13 10:18 AM
# Elements References
# -------- ----------
# Rh: Otello M. Roscioni, Edmond P. F. Lee, John M. Dyke, Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes, Journal of Computational Chemistry 33(26):2049-57 (2012).
#
basis "Rh_Lanl2-[10s8p7d3f2g]" SPHERICAL
Rh S
327.6800000 -0.0009800 0.0002400
163.8400000 0.0055500 -0.0013300
81.9200000 -0.0198300 0.0049000
40.9600000 0.0544400 -0.0136000
20.4800000 -0.1562300 0.0412300
10.2400000 0.3511800 -0.0965400
5.1200000 -0.6265400 0.2007300
2.5600000 -0.1291100 0.0036100
1.2800000 0.8471200 -0.3011100
0.6400000 0.4147500 -0.2436200
0.3200000 0.1326400 -0.0908900
0.1600000 -0.0401200 0.2190200
0.0800000 0.0286500 0.4852900
0.0400000 -0.0172900 0.4274800
0.0200000 0.0076500 0.0730000
0.0100000 -0.0019700 0.0013100
Rh S
6.1035156 1.0000000
Rh S
2.4414063 1.0000000
Rh S
0.9765625 1.0000000
Rh S
0.3906250 1.0000000
Rh S
0.1562500 1.0000000
Rh S
0.0625000 1.0000000
Rh S
0.0250000 1.0000000
Rh S
0.0100000 1.0000000
Rh P
163.8400000 0.0004700
81.9200000 -0.0032400
40.9600000 0.0101200
20.4800000 -0.0449000
10.2400000 0.0931000
5.1200000 -0.2412500
2.5600000 0.2057500
1.2800000 0.5400800
0.6400000 0.3505500
0.3200000 0.1010900
0.1600000 0.0039400
0.0800000 0.0035400
0.0400000 -0.0006700
Rh P
5.0000000 1.0000000
Rh P
2.0000000 1.0000000
Rh P
0.8000000 1.0000000
Rh P
0.3200000 1.0000000
Rh P
0.1280000 1.0000000
Rh P
0.0512000 1.0000000
Rh P
0.0204500 1.0000000
Rh D
37.4813370 -0.0003900
20.8229650 -0.0032000
11.5683140 0.0020200
6.4268410 -0.0045700
3.5704672 0.0444700
1.9835929 0.2169900
1.1019961 0.2789200
0.6122200 0.2864500
0.3401222 0.2112500
0.1889568 0.1385000
0.1049760 0.0551200
0.0583200 0.0153100
0.0324000 0.0003700
Rh D
2.7648000 1.0000000
Rh D
1.1520000 1.0000000
Rh D
0.4800000 1.0000000
Rh D
0.2000000 1.0000000
Rh D
0.0833333 1.0000000
Rh D
0.0347222 1.0000000
Rh F
1.2150000 1.0000000
Rh F
0.2700000 1.0000000
Rh F
0.0600000 1.0000000
Rh G
0.5000000 1.0000000
Rh G
0.0800000 1.0000000
end
ASSOCIATED_ECP "lanl2dz_ecp"
# Elements References
# -------- ----------
# Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
#
|