From NWChem
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Gets Around
Threads 18
Posts 133
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| 11:21:59 AM PDT - Tue, Jun 16th 2015 |
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As it happens I have recently worked on code for basis set conversion to NWChem from Gaussian 94 style basis data as used by Psi4: https://github.com/mattbernst/ebsel
Here's the converted output for NWChem/copper using your data above as input:
#BASIS SET reformatted: [9s,5p,3d,1f]
#origin: manually supplied data
basis "Cu_6-311G" spherical
Cu S
337200.0000000 0.0005987
50072.9000000 0.0046399
11373.4000000 0.0239904
3239.8200000 0.0954056
1071.9700000 0.2958388
395.0990000 0.6682886
Cu S
158.3990000 1.0000000
Cu S
67.3591000 1.0000000
Cu S
22.2983000 1.0000000
Cu S
9.3935700 1.0000000
Cu S
2.5784800 1.0000000
Cu S
0.9640800 1.0000000
Cu S
0.1133030 1.0000000
Cu S
0.0407910 1.0000000
Cu P
2245.2900000 0.0031792
532.1060000 0.0258978
172.1950000 0.1216254
65.3239000 0.3580115
27.0551000 0.6107859
Cu P
11.7435000 1.0000000
Cu P
4.6938200 1.0000000
Cu P
1.9066700 1.0000000
Cu P
0.7114450 1.0000000
Cu D
53.6478000 0.0568358
15.0747000 0.3080429
5.1039200 0.7640422
Cu D
1.7274300 1.0000000
Cu D
0.5283220 1.0000000
Cu F
1.4400000 1.0000000
Edit: manually added basis .. spherical header.
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Edited On 11:31:28 AM PDT - Tue, Jun 16th 2015 by Mernst
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