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How to run a W1-F12 calculation with Molpro:

Click the links below to download input and output files for running W1-F12 calculation for H2O with Molpro. Here is a brief description of the final W1-F12 energies that are printed in the output file:

EW1F12VAL_ALL    =       -76.37399312 AU            ! this is the nonrelativistic, valence CCSD(T)/CBS energy
EW1F12ALL_ALL    =       -76.43235153 AU            ! this is the nonrelativistic, all-electron CCSD(T)/CBS energy
EW1F12ALLREL_ALL =       -76.48403145 AU        ! this is the relativistic, all-electron CCSD(T)/CBS energy

Note that in the above energies the CCSD-F12 component is extrapolated with an extrapolation exponent of 3.67, which was optimized over the 140 first- and second-row systems in the W4-11 dataset. The output file also prints the final energies in which the CCSD-F12 component is extrapolated with an extrapolation exponent of 3.38, which was optimized over the 100 first-row systems systems in the W4-11 dataset. These energies are listed at the end of the output file (EW1F12VAL_1ST, EW1F12ALL_1ST, and EW1F12ALLREL_1ST) and should be used for systems containing only first row elements. For further details see the W1-F12 paper and a recent review paper.

[Download W1-F12 Molpro input file]          [Download W1-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"
–Robert S. Mulliken (Nobel Prize in Chemistry, 1966)