Calculation Requirements

For a successful calculation of the interaction energy and binding constant the following requirements should be met by the calculation file:

• The calculation file must be output from Gaussian.
• It must be an Energy calculation, i.e. not an Optimisation as this would produce too many energy values.
• It must also use the Counterpoise Correction method for a 2-member system.

A successful calculation would yield 5 energy values corresponding to:

• The dimer
• Both monomers in dimer basis
• Each monomer in its own basis

Errors when Loading Files

If the calculation does not meet the above requirements an error is more than likely to occur. The internal error-handling in Encounter can recognise the following errors:

• Non-counterpoise calculation: if the calculation does not use the Counterpoise Correction an error will be thrown and the file will not be read.
  • This is currently not available in JCounterpoise.
• Fewer than 3 energy values: any values found will be displayed but no attempt is made at calculating the interaction energy and binding constant.
• 3 or 4 energy values: an error message is displayed but the interaction energy and binding constant will not be calculated.