2 papers
physics.chem-ph2019
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…
cs.MS2017
Spin Summations: A High-Performance Perspective
Paul Springer, Devin Matthews, Paolo Bientinesi
Besides tensor contractions, one of the most pronounced computational bottlenecks in the non-orthogonally spin-adapted forms of the quantum chemistry methods CCSDT and CCSDTQ, and…