
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 Hartrees. PSI variables: 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')
, whileoptimize
perfoms a geometry optimization on each system, andcbs
performs a compound single-point energy. If a nested series of python functions is intended (see Function Intercalls), use keywordcp_func
instead offunc
. - 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 density-fitted mp2 interaction energy >>> cp('df-mp2')