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Showing 2019 · physics.chem-phShow all
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physics.chem-ph2019★ 42 cited
Improved Grid Optimization and Fitting in Least Squares Tensor Hypercontraction
Devin A. Matthews
A new method for generating fitting grids for least-squares tensor hypercontraction (LS-THC) is presented. This method draws inspiration from the related interpolative separable de…
physics.chem-ph2019★ 48 cited
An analysis of the performance of coupled cluster methods for core excitations and core ionizations using standard basis sets
Johanna P. Carbone, Lan Cheng, Rolf H. Myhre +3
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing…