I have been making some failed attempts to calculate interaction energy of 2 monomers using a dummy/ghost atom in NWChem6.5.
The code I was using to calculate the interaction energy is:
title 'bond_energy' start dimer geometry units angstrom N 5.286 28.124 48.085 H 5.966 28.410 48.528 O 7.110 29.056 50.252 C 7.758 28.682 51.230 end basis "ao basis" * library 6-311+g* bqN library N 6-311+g* bqH library H 6-311+g* bqO library O 6-311+g* bqC library C 6-311+g* end dft xc m06-2x direct grid fine iterations 10000 end bsse mon first 1 2 mon second 3 4 end task dft energy
However, I'm not being able to replace H atom with a dummy/ghost atom (with no charge) in the calculation.
If I use
bqH 5.966 28.410 48.528 in the geometry section and calculate
odft then also the calculation an error.
Any suggestions or modification needed in the code to achieve this target will be highly appreciated.