From NWChem
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| 1:45:26 AM PDT - Thu, Mar 13th 2014 |
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Thanks for answering.
here you find the respective in- and outputs of my tests
https://www.dropbox.com/s/nk08gbc1imp6rfu/IO-TCE-test_A_Kulesza.zip
The normal TCE default-GA run works for the minimal example, but my available memory is not sufficient for my real problem.
Its a 20 atom Fe-containing complex with TZVPP basis set
Best
Alex
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