Protocol interaction

Claculation of interaction energy. Monomers in the provided geometry are automatically detected, couterpoise correction for BSSE can be applied.

The interaction energy in a dimer AB is defined as:

ΔEint = E(AB) - E(A) - E(B)

Input structure

Optionally, following blocks can be defined in the input:

Keywords used

Keywords specific for this protocol:

Other keywords used by this protocol:

Examples

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

#===============================================================================
# Interaction energy calculation example 1 - automatic setup
#===============================================================================

# The minimal setup for an interaction energy calculation.
# See Example 2 for manual setup of all options

job: interaction
bsse_correction: yes # Enable counterpoise correction of BSSE
geometry: S66:water_dimer # Water dimer from the S66 data set
charge: 0

# Defaults assumed:
# 1) Automated selection of monomers - separte molecules detected from connectivity
# 2) Charge of monomers is set 0
# 3) Multiplicity of monomers is set to 1

# Calculation
interface: psi4
method: MP2
basisset: cc-pVTZ

#===============================================================================
# Interaction energy calculation example 2 - manual setup, parallelization
#===============================================================================

# The same calculation as in Example 1, this time with manual specification
# of all necessary input

job: interaction
bsse_correction: yes # Enable counterpoise correction of BSSE
geometry: S66:water_dimer # Water dimer from the S66 data set

# Definition of the monomers
# In this case it is optional, it is necessary in following cases:
# 1) Autodetection of monomers fails, e.g. when they are too close
# 2) Charges of the monomers are not 0
# 3) Multiplicities of the monomers are not 1
molecule_a:
  selection: "1-3"
  charge: 0
  multiplicity: 1
molecule_b:
  selection: "4-6"
  charge: 0
  multiplicity: 1

# Calculation
interface: psi4
method: MP2
basisset: cc-pVTZ

# Parallelization - the three calculations can be ran simultaneously
cuby_threads: 3