Tow-Point CBS Extrapolation

About

Electronic structure and energy are essential properties in computational chemistry because the structure is less sensitive to the basis set and methods used. Luckily, the accuracy of electron energy is greatly increased through extrapolating finite basis set results to the complete basis set (CBS) limit, which enables the removal of a significant fraction of the finite basis set error at essentially zero computational cost. Numerous extrapolation schemes have been proposed following investigations grounded in differing theories and methods. One can extrapolate to the CBS limit by inputting two successive energy values.

Notes

This web calculator can input the extrapolation parameter to approach Two-Point extrapolation method. For aug-cc-pVXZ, X=D, T, Q, 5, and 6 is equivalent to the X=2, 3, 4, 5, and 6. E(X) and E(Y) represent the results calculated using basis set of X and Y, respectively. Alpha and Beta are two extrapolation parameters, which can be obtained from literature.

If you found this site useful for your work please cite it as: Xi Z, Ding Y, Tian X. Building a New Platform for Significantly Improving Performance of Hartree–Fock and CCSD (T) Correlation Energy Based on Two-Point Complete Basis Set Extrapolation Schemes[J]. The Journal of Physical Chemistry A, 2024. https://doi.org/10.1021/acs.jpca.4c01712

Reference

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(9)Okoshi, M.; Atsumi, T.; Hiromi Nakai. Revisiting the Extrapolation of Correlation Energies to Complete Basis Set Limit. J. Comput. Chem. 2015, 36 (14), 1075–1082.

🌞Thank you to my friend Yinbo Du for his contribution to this website.🌞