How to run a W2-F12 calculation with Molpro:1
Click these links to download input and output files for running W2-F12 calculation for H2O with Molpro:
Download W2-F12 Molpro input file Download W2-F12 Molpro output file
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 |
For further details see the Wn-F12 paper1 and these reviews.2,3
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
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[2] 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
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[3] 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
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