Interface Composite

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This interface performs multiple calculations on the system using different methods. The results are then combined according to an user-defined formula. It is possible to work with both total; energy and its components.

Keywords

composite_method_names List of method names used to identify them in the input and in the equation.
composite_equation

Input

Each calculation should be specified in the input in a subsection calculation_method_name. The equation uses ruby syntax. Results of the calculations are accessible in variables named with the method name. These variables are hashes containing all the energy components (index is symbol corresponding to the component name). The total energy can be accessed as method_name:energy

Example

Here is sample input for MP2/CBS extrapolation (Halkier et al. 1998) with CCSD(T) correction in smaller basis set.

interface: composite

charge: 0

composite_method_names:
  - mp2t
  - mp2q
  - cc

composite_equation: "
  mp2q[:scf_energy] +
  (3**3 * mp2t[:mp2_corr_energy] - 4**3 * mp2q[:mp2_corr_energy])/(3**3 - 4**3) +
  (cc[:ccsdt_corr_energy] - cc[:mp2_corr_energy])"

calculation_mp2t:
  interface: molpro
  method: mp2
  density_fitting: yes
  basisset: aug-cc-pVTZ

calculation_mp2q:
  interface: molpro
  method: mp2
  density_fitting: yes
  basisset: aug-cc-pVQZ

calculation_cc:
  interface: molpro
  method: ccsdt
  basisset: aug-cc-pVDZ