NWChem installation

NWChem installation

Postby jwkeller » Fri May 01, 2015 2:41 am

I see no reference to NWChem in the INSTALL directory of the NBO6 binary version. SO then does linking NBO6 to NWChem require the source version of NBO6? Are the directions for creating the nwnbo.f file included with the source version of NBO6?
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Re: NWChem installation

Postby ericg » Wed May 06, 2015 11:15 am

John,

The message-passing interface for NWChem (allowing NBO6 to communicate directly with NWChem) hasn't been developed, although I am aware that there is some interest in it. Instead, you can request that the NWChem properties module write an NBOFILE, which is the FILE47 input file that can be used with standalone GenNBO.

Eric
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