Counterpoise Correct

Code author: Robert M. Parrish

cp(name[, func, check_bsse, molecule])

The cp function computes counterpoise-corrected two-body interaction energies for complexes composed of arbitrary numbers of monomers.

Aliases :counterpoise_correct(), counterpoise_correction() Returns:(float) Counterpoise-corrected interaction energy in kcal/mol Psi variables:

CP-CORRECTED 2-BODY INTERACTION ENERGY UNCP-CORRECTED 2-BODY INTERACTION ENERGY

Caution

Some features are not yet implemented. Buy a developer a coffee.

• No values of func besides energy have been tested.
• Table print-out needs improving. Add some PSI variables.

Parameters:

• name (string) –

  'scf' || 'ccsd(t)' || etc.

  First argument, usually unlabeled. Indicates the computational method to be applied to the molecule. May be any valid argument to energy(); however, SAPT is not appropriate.

• func (function) –

  energy || optimize || cbs

  Indicates the type of calculation to be performed on the molecule and each of its monomers. The default performs a single-point energy('name'), while optimize perfoms a geometry optimization on each system, and cbs performs a compound single-point energy. If a nested series of python functions is intended (see Function Intercalls), use keyword cp_func instead of func.

• check_bsse (boolean) –

  'on' || 'off'

  Indicates whether to additionally compute un-counterpoise corrected monomers and thus obtain an estimate for the basis set superposition error.

• molecule (molecule) –

  h2o || etc.

  The target molecule, if not the last molecule defined.

Examples :

>>> # [1] counterpoise-corrected mp2 interaction energy
>>> cp('dfmp2')

n_body(name[, func, bsse, max_n_body, do_total, external, external_monomers, molecule])