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Open-Shell Tensor Hypercontraction
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DOI：10.1021/acs.jctc.3c00392.png)
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摘要
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The extension of least-squares tensorhypercontractedsecond- andthird-order Moller-Plesset perturbation theory (LS-THC-MP2and LS-THC-MP3) to open-shell systems is an important developmentdue to the scaling reduction afforded by THC and the ubiquity of molecularions, radicals, and other open-shell reactive species. The complexityof wavefunction-based quantum-chemical methods such as Moller-Plessetand coupled cluster theory is reflected in the steep scaling of thecomputational costs with the molecular size. The least-squares tensorhypercontraction (LS-THC) method is an efficient, single-step factorizationfor the two-electron integral tensor but can also be used to factorizethe double excitation amplitudes, leading to significant scaling reduction.Here we extend this promising method to open-shell variants of LS-THC-MP2and -MP3 by using diagrammatic techniques and explicit spin summation.The accuracy of the resulting methods for open-shell species is benchmarkedon standard test systems such as regular alkanes as well as realisticsystems involving bond breaking, radical stabilization, and othereffects. We find that open-shell LS-THC-MPn methodsexhibit errors highly comparable to those produced by closed-shellLS-THC-MPn and are highly insensitive to particularchemical interactions, geometries, or even moderate spin contamination.
Keyword:
PLESSET PERTURBATION-THEORY
AUXILIARY BASIS-SETS
COUPLED-CLUSTER THEORY
LAPLACE TRANSFORM
GRID OPTIMIZATION
INTEGRALS
MOLECULES
CHEMISTRY
ATOMS
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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