| 9:27:07 PM PST - Fri, Nov 22nd 2013 |
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Dear NWChem community,
I am running into a problem when trying to import calculation from an output file with ECCE 7.0. The output file (ecce.out) was created by NWChem (using the ecce_print command in the nwchem input command). The NWChem finished without any errors but when trying to import ecce.out using the ECCE viewer, I cannot get the correct charge and multiplicity (I should get -1 and 1, however I got 0 and empty space in the multiplicity line). This error is related to a message "Number of shell charges doesn't match basis set" in the terminal. All the other results from the output file shows up in the viewer without problems.
Does anybody have experience this problem before or have an idea to correct this issue?
I would really appreciate any help.
Thanks a lot in advance
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