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How to run a W2-F12 calculation with Molpro:

Click the links below to download input and output files for running W2-F12 calculation for H2O with Molpro. Here is a brief description of the final W2-F12 energies that are printed in the output file:

 EW2F12VAL        =       -76.37450958 AU          ! this is the nonrelativistic, valence CCSD(T)/CBS energy
 EW2F12ALL        =       -76.43285033 AU          ! this is the nonrelativistic, all-electron CCSD(T)/CBS energy
 EW2F12ALLREL     =       -76.48468089 AU      ! this is the relativistic, all-electron CCSD(T)/CBS energy

[Download W2-F12 Molpro input file]          [Download W2-F12 Molpro output file]  

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)