Fragment Interaction Calculation

QM-based energy decomposition for prepared, non-optimized complexes. Submit up to 15 files per batch.

1. Input format

XYZ files · Automatic QM-based method for fragment charges (closed-shell)

Each complex needs at least two fragments. Manual preview accepts one MOL2 file; XYZ comments such as “charge=1” are treated as notes only.

Job nameFunctional and basis

B3LYP-D3(BJ)/6-311+G(2d,p)

Cores

Memory

32GB

Scaled interaction energies use the complete-complex basis (iCP flag in the running script. No geometry optimization is performed.