python lForceBalancePrep.py input.dat
This program is used to prepare an
interaction.txt that is used as a ForceBalance interaction energy target. A typical
input.dat file contains three columns
Filename MP2/CBS Weight xxx_0.70.xyz -5.00 0.5 xxx_0.80.xyz -4.00 0.6 xxx_0.90.xyz -3.00 0.7 xxx_0.95.xyz -2.00 0.8 xxx_1.00.xyz -1.00 1.0
The calculation of dimer interaction energy in ForceBalance requires dimer and both monomers. A program called lSplitCluster.py is used to split a dimer into two monomers.