QM/MM Error in NWChem 6.1.1


Click here for full thread
Just Got Here
1:31:26 PM PDT - Wed, Mar 13th 2013
Nope
No, the input dies not contain sic. I'll email you a QA-test case.

md
 system asn_en

 noshake solute
end

basis "ao basis"
 * library "6-31G*"
end

dft
iterations 100
end

qmmm
eatoms 0.0

mm_charges exclude all
end

task qmmm dft energy

qmmm
eatoms 0.0

mm_charges expand all
end

task qmmm dft energy