Interface counterpoise

Implementation of the Boys and Bernardi counterpoise correction[1] for basis set superposition error. This interface implements it for the total energy and its derivatives, five calculations are required to isolate the BSSE and remove it. For counterpoise-corrected calculations of interaction energy, use the option bsse_correction in the interaction protocol as it is more efficient (only three calculations are needed).

  1. Boys, S.; Bernardi, F. Mol. Phys. 1970, 19, 553.

Methods and capabilities

The interface implements a single unnamed method; 'method' keyword not necessary

Input structure

The interface requires following blocks in the input:

Optionally, following blocks can be defined in the input:

Keywords used

This interface does not use any specific keywords

Other keywords used by this interface:

Examples

The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/counterpoise/examples

#===============================================================================
# Counterpoise example 1: energy calculation
#===============================================================================

# Counterpoise-corrected energy calculation
job: energy
interface: counterpoise

# The calculation method has to be specified in a separate block,
# note that the keyword "job" is not present
calculation:
  interface: turbomole
  method: HF
  basisset: SVP

# Water dimer from Cuby's database
geometry: A24:water_dimer
charge: 0

# The energy components list also the uncorrected energy
# and corerc ted and uncorrected interaction energies:
print: energy_decomposition

# The following input is optional in this case as cuby can find the two
# moelcules automatically and in the case of neutral singlet dimer, it assumes
# them to be neutral singlets too
molecule_a:
  selection: 1-3
  charge: 0
  multiplicity: 1
molecule_b:
  selection: 4-6
  charge: 0
  multiplicity: 1

#===============================================================================
# Counterpoise example 2: geometry optimization
#===============================================================================

# Counterpoise-corrected geometry optimization
job: optimize
interface: counterpoise

# Run three calculations in parallel
cuby_threads: 3

# Higher-quality optimization, the result will be used in vibrational calculation
optimizer: rfo
opt_quality: 0.1

# The calculation method has to be specified in a separate block,
# note that the keyword "job" is not present
calculation:
  interface: turbomole
  method: HF
  basisset: SVP
  scf_convergence: 8

# Water dimer from Cuby's database
geometry: A24:water_dimer
charge: 0

#===============================================================================
# Counterpoise example 3: vibrational frequencies
#===============================================================================

# Counterpoise-corrected harmonic vibrational frequencies
job: frequencies
interface: counterpoise

# Run three calculations in parallel
cuby_threads: 3

# The calculation method has to be specified in a separate block,
# note that the keyword "job" is not present
calculation:
  interface: turbomole
  density_fitting: none # Turbomole's RI has to be disabled for hessian calculations
  method: HF
  basisset: SVP
  scf_convergence: 8

# Geometry from previous example
geometry: optimized.xyz
charge: 0