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