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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.


"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