33. Interfaces to Other Programs

NWChem has interfaces to several different packages which are listed below. In general, the NWChem authors work with the authors of the other packages to make sure that the interface works. However, any problems with the interface should be reported to the nwchem-support@emsl.pnl.gov e-mail list.

33.1 NBO -- Natural Bond Orbital Analysis

  NBO
    ...
  END

This directive is used to run the NBO package within NWChem. (To only print out an input file for NBO, see Section 24.1.1.) Currently, this analysis module only runs sequentially. This restriction will soon go away.

Inside the NBO block are the typical commands that would be needed for NBO (Please see an NBO user's manual for more information.). The following directive is needed to execute NBO.

task nbo

As an example:

title "Methylamine...rhf/3-21g//Pople-Gordon standard geometry"

start methylamine

echo

memory 8 mw

basis
 C library 3-21g
 N library 3-21g
 H library 3-21g
end

geometry
 C            .052902     .711852     .000000
 N            .052902    -.758148     .000000
 H           -.974760    1.075185     .000000
 H            .566733    1.075185     .889981
 H            .566733    1.075185    -.889981
 H           -.423217   -1.094815     .824662
 H           -.423217   -1.094815    -.824662
 symmetry c1
end

task SCF energy

nbo
 $nbo cmo $end
end

task nbo