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.
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.