Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy

Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy
József Csontos, Mihály Kállay, Ádám Ganyecz
A moderate-cost ab initio composite model chemistry including the explicitly correlated CCSD(T*)(F12) and conventional coupled-cluster methods up to perturbative quadruple excitations along with correlation consistent basis sets is developed. The model, named diet-HEAT-F12, is also augmented with diagonal Born–Oppenheimer and scalar relativistic corrections. The methods and basis sets used for the calculation of the individual components are selected to reproduce, as close as possible, without using any fitted parameters, the benchmark HEAT contributions. A well-defined recipe for calculating size-dependent 95% confidence intervals was also worked out for the model. The reliability of the protocol was checked using the W4-11 data set as well as a disjoint set of 23 accurate atomization energies collected from the literature and obtained by the procedure of Feller, Peterson, and Dixon. The best error statistics for the test set was yielded by the diet-HEAT-F12 protocol among the models W3X, W3X-L, and W3-F12 considered.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00607

DOI: 10.1021/acs.jctc.7b00607

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