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How to run a W3-F12 calculation with Molpro and MRCC:

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 molpro or 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

Please contact me in case you need any additional information.


"It is better to have a good theory which disagrees with experiment than a bad one which fits it very well"
– Lev Landau

"It doesn't matter how beautiful your theory is, if it doesn't agree with  experiment, it's wrong"
– Richard Feynman