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Counterpoise Correct

Code author: Robert M. Parrish

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

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:


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.
  • 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) –

    \Rightarrow energy \Leftarrow || 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' || \Rightarrow 'off' \Leftarrow

    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])[source]

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