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QMMM Single Point Calculations

The task directive for QM/MM single point energy and gradient calculations is given by

task qmmm <qmtheory> energy


task qmmm <qmtheory> gradient [numerical]

where qmtheory refers to the level of QM theory (e.g. dft, tce, mp2, …).

The ground state QM/MM energy calculations should be possible with all QM descriptions available in NWChem, however most of testing was performed using core QM methods (scf,dft,mp2,tce). The ground state QM/MM gradient calculations can be performed analytically with scf,dft,mp2 levels of theory and numerically for all the others.

The relevant settings for QM/MM interface block for energy and gradient calculations include