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The construction of the potential energy surface (PES) of even a medium-sizedmolecule employing correlated theory, such as CCSD(T), is an arduous task dueto the high computational cost. In this Letter, we report the possibility ofefficient construction of such a PES employing the molecular tailoring approach(MTA) on off-the-shelf hardware. The full calculation (FC) as well as MTAenergies at CCSD(T)/aug-cc-pVTZ level for three test molecules, viz.acetylacetone, N-methyacetamide, and tropolone are reported. All the MTAenergies are in excellent agreement with their FC counterparts (typical errorbeing sub-millihartree) with a time advantage factor of 3 to 5. The energybarrier from the ground- to transition-state is accurately captured. Further,the accuracy and efficiency of the MTA method for estimating energy gradientsat CCSD(T) level are demonstrated. This work brings out the possibility of theconstruction of PES for large molecules using MTA with the computationaleconomy at a high level of theory and/or basis set.

Enabling rapid and accurate construction of CCSD(T)-level potential energy surface of large molecules using molecular tailoring approach