How to run a W1-F12 calculation with Molpro:1

Click these links to download input and output files for running W1-F12 calculation for H2O with Molpro:

Download W1-F12 Molpro input file     Download W1-F12 Molpro output file


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.1,2 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.1,2 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 paper1 and these reviews.3,4

Please contact me in case you need any additional information.


References:

[1] A. Karton, J. M. L. Martin. Explicitly correlated Wn theory: W1-F12 and W2-F12, Journal of Chemical Physics, 136, 124114 (2012). http://dx.doi.org/10.1063/1.3697678 [Download PDF]
[2] A. Karton, S. Daon, J. M. L. Martin. W4-11: A high-confidence dataset for computational thermochemistry derived from W4 ab initio data. Chemical Physics Letters, 510, 165–178 (2011). http://dx.doi.org/10.1016/j.cplett.2011.05.007 [Download PDF]
[3] A. Karton. A computational chemist’s guide to accurate thermochemistry for organic molecules. Wiley Interdisciplinary Reviews: Computational Molecular Science, 6, 292–310 (2016). http://dx.doi.org/10.1002/wcms.1249 [Download PDF]
[4] A. Karton. Quantum Mechanical Thermochemical Predictions 100 years after the Schrödinger Equation. Annual Reports in Computational Chemistry, Vol 18, pg. 123–166 (2022). https://doi.org/10.1016/bs.arcc.2022.09.003 [Download PDF]