How to run a W3-F12 calculation with MRCC:1

To run a W3-F12 calculation follow these steps:

  1. Run a W2-F12 calculation using the Molpro script available here .

  2. Run the following calculations with MRCC:
    CCSD(T)/cc-pVDZ MRCC input file
    CCSDT/cc-pVDZ and CCSDT(Q)/cc-pVDZ MRCC input file
    CCSD(T)/cc-pVTZ MRCC input file
    CCSDT/cc-pVTZ MRCC input file

  3. Extrapolate the CCSDT–CCSD(T) difference from the cc-pV{D,T}Z basis sets.

  4. Calculate the CCSDT(Q)–CCSDT difference with the cc-pVDZ basis set.

  5. W3-F12 = W2-F12 + T–(T)/cc-pV{D,T}Z + (Q)/cc-pVDZ

For further details see the Wn-F12 paper1 and these reviews.2,3

Please contact me in case you need any additional information.

References:

[1] A. Karton, J. M. L. Martin. Explicitly correlated Wn theory: W1-F12 and W2-F12, Journal of Chemical Physics, 136, 124114 (2012). http://dx.doi.org/10.1063/1.3697678 [Download PDF]
[2] A. Karton. A computational chemist’s guide to accurate thermochemistry for organic molecules. Wiley Interdisciplinary Reviews: Computational Molecular Science, 6, 292–310 (2016). http://dx.doi.org/10.1002/wcms.1249 [Download PDF]
[3] A. Karton. Quantum Mechanical Thermochemical Predictions 100 years after the Schrödinger Equation. Annual Reports in Computational Chemistry, Vol 18, pg. 123–166 (2022). https://doi.org/10.1016/bs.arcc.2022.09.003 [Download PDF]