comparison with other ab nitio modelling package

Hi, Even though you use DFT in both code, the codes are fundamentally different in that they use different basis sets. ADF uses Slater orbitals and NWChem uses Gaussians. To analyze this further we will need your complete input file to see if this is a basis set effect or something else.

Best,
Niri Govind

niri.govind@pnl.gov