eda

This option defines how to perform an EDA calculation.

type

Value	gks for generalized Kohn-Sham energy decomposition analysis (GKS-EDA).
	tso for block localized wavefunction energy decomposition analysis (TSO-EDA).
	mb_gks for many-body interaction GKS-EDA.
	mb_tso for many-body interaction TSO-EDA.

Both GKS-EDA and TSO-EDA is available for intermolecular interaction analysis. Furthermore, combined with the many-body expansion scheme, two new methods, i.e. many-body GKS-EDA and many-body TSO-EDA, are available for the analysis of many-body interactions.

frag

This option defines the fragments’ partition of an system. The format is:

frag num_electrons spin_multiplicity atom_range

which is the same as the keyword frag in scfguess option. See scfguess.

nobsse

Do not do the Boys and Bernardi’s counterposise (CP) correction for basis set superposition error (BSSE). The program does BSSE correction by default. You can use this keword to avoid it when you don’t need to consider BSSE.

tso_for_guess

Do TSO calculation first for the initial guess of fragments’ wavefunction, which is necessary for the case there are fragments with C∞ group symmetry such as an atom. For tso` and mb_tso, this is default. While for gks and mb_gks, this is optional.

mb_level

Value	An integer
Default	2

Truncation level for many-body interaction analysis, i.e. mb_gks and mb_tso calculations. The value shouldn’t be smaller than 2 and equal to or greater than the number of fragments.

basis
    6-31g(d,p)
end
task
 eda b3lyp
end
mol
  O          1.38256001    -0.00063400     0.11472100
  H          1.71208000    -0.76407999    -0.37603301
  H          1.71037400     0.76871699    -0.36789301
  O         -1.50202596     0.00069200    -0.12218100
  H         -0.54590499    -0.00079900     0.05789000
  H         -1.92081702    -0.00430400     0.74571699
end
eda
  type gkseda
  frag 0 1 1-3
  frag 0 1 4-6
end

This job do an EDA calculation to analysis the interaction energy of two water molecules by GKS-EDA method.

qmmmeda

This option defines how to perform an QM/MM-EDA calculation, which is used for analyzing solute (defined by QM region) - solution (defined by MM region) interactions.

zero_charge_atoms

Value	Atom range
Default	None

Define the zero-charged atoms in MM region, one line for one EDA job. If set the charge of atoms specified to zero, they won’t interact with the rest systems.

task
  eda b3lyp/charmm
end
qmmmeda
  zero_charge_atoms 1-28 35 66-75
  zero_charge_atoms 66-75 82-96
end

zero_charge_resid

Value	Residue range
Default	None

Another way to define the zero-charged part in MM region by spcecified the residues’ indices, one line for one EDA job. The zero-charged part won’t interact with the rest systems.

task
  eda b3lyp/charmm
end
qmmmeda
  zero_charge_resid 1-3 5 8-9
  zero_charge_resid 12-15 17 20
end