Hitting the Trifecta: How to Simultaneously Push the Limits of Schrödinger Solution with Respect to System Size, Convergence Accuracy, and Number of Computed States

János Sarka; Lionel Poirier

doi:10.1021/acs.jctc.1c00824

Hitting the Trifecta: How to Simultaneously Push the Limits of Schrödinger Solution with Respect to System Size, Convergence Accuracy, and Number of Computed States

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	7732-7744
Journal	Journal of Chem. Theory Comput.
DOIs	https://doi.org/10.1021/acs.jctc.1c00824
State	Published - Dec 14 2021

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10.1021/acs.jctc.1c00824

Cite this

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title = "Hitting the Trifecta: How to Simultaneously Push the Limits of Schr{\"o}dinger Solution with Respect to System Size, Convergence Accuracy, and Number of Computed States",

author = "J{\'a}nos Sarka and Lionel Poirier",

year = "2021",

month = dec,

day = "14",

doi = "10.1021/acs.jctc.1c00824",

language = "English",

pages = "7732--7744",

journal = "Journal of Chem. Theory Comput.",

issn = "1549-9618",

publisher = "American Chemical Society (ACS)",

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AU - Sarka, János

AU - Poirier, Lionel

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DO - 10.1021/acs.jctc.1c00824

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JO - Journal of Chem. Theory Comput.

JF - Journal of Chem. Theory Comput.

SN - 1549-9618

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