An Introduction to Coupled Cluster Theory for Computational Chemists
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...The levels of SAPT termed SAPT2, SAPT2+, SAPT2+(3), and SAPT2+3 are all fully functional.37 The largest computations performed with higher-order SAPT are SAPT2+(3)/aug-cc-pVTZ computations on the adenine–thymine complex....
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...D evelopers of modern quantum chemistry programs face three formidable challenges: (1) they must provide efficient code for established electronic structures methods, such as Hartree–Fock (HF), density functional theory, and advanced coupled cluster (CC) models, for ‘conventional’ computing hardware—ranging from multicore laptop and desktop computers to moderate-scale parallel clusters containing thousands of cores; (2) they must be prepared to implement new methods quickly and at ‘production level’; and (3) they must be ready to adapt their programs to newly emerging computing hardware, such as the cutting-edge massively parallel petaand exascale systems, or the nascent graphical processing unit (GPU) machines that represent an entirely new archetype for scientific computing....
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...37 The largest computations performed with higher-order SAPT are SAPT2+(3)/aug-cc-pVTZ computations on the adenine–thymine complex....
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...The levels of SAPT termed SAPT2, SAPT2+, SAPT2+(3), and SAPT2+3 are all fully functional....
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