From NWChem
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| 12:40:34 AM PDT - Sat, Sep 29th 2012 |
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NICS revised
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Hello Bert,
thank you for your reply and your input-example! I had the idea, that is has something to do with Bq, but the meaning of Bq is not still clear to me! I Ususally I use X, as a ghost atom for generating z-matrices, but what is the difference between Bq and X ?
Does your input also works for other symmetries than C1 or should it always be C1 !?
greetings
and kindly regards
Alfred
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