6-311G basis set for transition metals

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2:09:08 AM PDT - Tue, Jun 16th 2015

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?