Basis Set Superposition Corrections¶

Code author: Daniel G. A. Smith

psi4.driver.driver_nbody.nbody_gufunc(func, method_string[, molecule, bsse_type, max_nbody, ptype, return_total_data])[source]

Computes the nbody interaction energy, gradient, or Hessian depending on input. This is a generalized univeral function for computing interaction quantities.

Returns: return type of func – The interaction data. (float, Wavefunction) – interaction data and wavefunction with energy/gradient/hessian set appropriately when return_wfn specified. func (function) – energy || etc. Python function that accepts method_string and a molecule. Returns a energy, gradient, or Hessian as requested. method_string (string) – 'scf' || 'mp2' || 'ci5' || etc. First argument, lowercase and usually unlabeled. Indicates the computational method to be passed to func. molecule (molecule) – h2o || etc. The target molecule, if not the last molecule defined. return_wfn (boolean) – 'on' || $$\Rightarrow$$ 'off' $$\Leftarrow$$ Indicate to additionally return the Wavefunction calculation result as the second element of a tuple. bsse_type (string or list) – 'cp' || ['nocp', 'vmfc'] || $$\Rightarrow$$ None $$\Leftarrow$$ || etc. Type of BSSE correction to compute: CP, NoCP, or VMFC. The first in this list is returned by this function. By default, this function is not called. max_nbody (int) – 3 || etc. Maximum n-body to compute, cannot exceed the number of fragments in the moleucle. ptype (string) – 'energy' || 'gradient' || 'hessian' Type of the procedure passed in. return_total_data (boolean) – 'on' || $$\Rightarrow$$ 'off' $$\Leftarrow$$ If True returns the total data (energy/gradient/etc) of the system, otherwise returns interaction data.

The nbody function computes counterpoise-corrected (CP), non-CP (noCP), and Valiron-Mayer Function Counterpoise (VMFC) interaction energies for complexes composed of arbitrary numbers of monomers.

Examples :

  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 # Counterpoise corrected CCSD(T) energy for the Helium dimer molecule mol { He -- He 1 3 } energy('CCSD(T)', bsse_type='cp') # noCP, VMFC, and CP energy for a helium cluster, limited at 3 bodies molecule mol { He 0 0 0 -- He 0 0 4 -- He 0 4 0 -- He 4 0 0 } # Returns the nocp energy as its first in the list energy('CCSD(T)', bsse_type=['nocp', 'cp', 'vmfc'], max_nbody=3)