From NWChem
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| 2:09:08 AM PDT - Tue, Jun 16th 2015 |
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Hi All,
I want to use the 6-311G basis set as this was suggested by another group to give good results for Cu(I) complexes.
However, this other group uses Gaussian and there the 6-311G basis set seems to contain first row transition metals, especially Cu, which is not the case in the EMSL /NWChem basis sets. Is there a version of the 6-311G basis set that also contains 1st row transition metals for NWChem?
This information might help: When I tell Gaussian to print the Cu 6-311G basis set I obtain:
1 0
S 6 1.00 0.000000000000
0.3372000000D+06 0.5986907519D-03
0.5007290000D+05 0.4639853327D-02
0.1137340000D+05 0.2399039370D-01
0.3239820000D+04 0.9540564768D-01
0.1071970000D+04 0.2958387587D+00
0.3950990000D+03 0.6682885518D+00
S 1 1.00 0.000000000000
0.1583990000D+03 0.1000000000D+01
S 1 1.00 0.000000000000
0.6735910000D+02 0.1000000000D+01
S 1 1.00 0.000000000000
0.2229830000D+02 0.1000000000D+01
S 1 1.00 0.000000000000
0.9393570000D+01 0.1000000000D+01
S 1 1.00 0.000000000000
0.2578480000D+01 0.1000000000D+01
S 1 1.00 0.000000000000
0.9640800000D+00 0.1000000000D+01
S 1 1.00 0.000000000000
0.1133030000D+00 0.1000000000D+01
S 1 1.00 0.000000000000
0.4079100000D-01 0.1000000000D+01
P 5 1.00 0.000000000000
0.2245290000D+04 0.3179198104D-02
0.5321060000D+03 0.2589780402D-01
0.1721950000D+03 0.1216254283D+00
0.6532390000D+02 0.3580114679D+00
0.2705510000D+02 0.6107858516D+00
P 1 1.00 0.000000000000
0.1174350000D+02 0.1000000000D+01
P 1 1.00 0.000000000000
0.4693820000D+01 0.1000000000D+01
P 1 1.00 0.000000000000
0.1906670000D+01 0.1000000000D+01
P 1 1.00 0.000000000000
0.7114450000D+00 0.1000000000D+01
D 3 1.00 0.000000000000
0.5364780000D+02 0.5683578684D-01
0.1507470000D+02 0.3080428785D+00
0.5103920000D+01 0.7640422112D+00
D 1 1.00 0.000000000000
0.1727430000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.5283220000D+00 0.1000000000D+01
F 1 1.00 0.000000000000
0.1440000000D+01 0.1000000000D+01
Can this output be somehow converted to match the NWChem basis set format or is there another way to obtain the 6-311G basis set for Cu?
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