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All Hands on Deck: Accelerating Ab Initio Thermochemistry via Wavefunction Approximations

submitted on 01.05.2021, 05:36 and posted on 03.05.2021, 13:07 by Sambit Kumar Das, Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
We accelerate the G4(MP2) composite model by fine-tuning the individual steps using resolution-of-identity and domain‐based local pair‐natural orbitals. The new variant, G4(MP2)-XP, has a low prediction error when tested on 1694 benchmark molecules. To showcase the method's relevance for large molecules, we determine and present a new reference value for the standard formation enthalpy of buckminsterfullerene. We expect G4(MP2)-XP to become the de facto method for rapid and accurate production of thermochemistry big data.


DAE, India


Email Address of Submitting Author


Tata Institute of Fundamental Research Hyderabad



ORCID For Submitting Author


Declaration of Conflict of Interest

There are no conflicts to declare

Version Notes

version-1 (May 2021)