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.
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.