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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.


"The era of computing chemists, when hundreds if not thousands of chemists will go to the computing machine instead of the laboratory, is already at hand."
–Robert S. Mulliken, 1966
(Nobel prize in chemistry
, 1966)