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NWChem NMR problem and solution Log Out | Topics | Search
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Author Message
Andy Tucker
Unregistered guest
Posted on Wednesday, December 26, 2007 - 6:56 pm:   

Webmo does not send the proper keyword to do an NMR calculation in NWChem (4.7 and later - not sure about earlier versions). The template file says "giao" when it should say "shielding".

This has been a problem since WebMO 7.0 - I'd forgotten until I upgraded to 8.0 recently and I lost my fix in NWChem.tmpl!
WebMO is a great program!
andy tucker
Queens University of Charlotte
JR Schmidt
Moderator
Username: Schmidt

Post Number: 33
Registered: 11-2006
Posted on Monday, December 31, 2007 - 9:58 am:   

Thanks. Evidently there were some big changes in NMR calculations for NWChem 4.7 and later, so I updated the template file and parsing accordingly. This will be incorporated in the next release after 8.0.

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