The Ground State Electronic Energy of Benzene
| Autor: | Enhua Xu, Cyrus Umrigar, Ilias Magoulas, Janus J. Eriksen, Wenjian Liu, Mark R. Hoffmann, Ali Alavi, Ning Zhang, Khaldoon Ghanem, K. Birgitta Whaley, Piotr Piecuch, Jun Shen, Seung-Hoon Lee, Tyler A. Anderson, Yuan Yao, Daniel S. Levine, Martin Head-Gordon, J. Emiliano Deustua, Norm M. Tubman, Diptarka Hait, Seiichiro Ten-no, Sandeep Sharma, Garnet Kin-Lic Chan, Jürgen Gauss |
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| Přispěvatelé: | Eriksen, Janus J [0000-0001-8583-3842], Hait, Diptarka [0000-0003-1570-920X], Hoffmann, Mark R [0000-0001-6016-8620], Lee, Seunghoon [0000-0003-3665-587X], Levine, Daniel S [0000-0001-8921-3659], Magoulas, Ilias [0000-0003-3252-9112], Tubman, Norm M [0000-0002-9577-8485], Head-Gordon, Martin [0000-0002-4309-6669], Liu, Wenjian [0000-0002-1630-3466], Piecuch, Piotr [0000-0002-7207-1815], Sharma, Sandeep [0000-0002-6598-8887], Apollo - University of Cambridge Repository |
| Rok vydání: | 2020 |
| Předmět: |
Computer science
physics.chem-ph FOS: Physical sciences Electronic structure 01 natural sciences Full configuration interaction Quality (physics) 5102 Atomic Molecular and Optical Physics Affordable and Clean Energy Physics - Chemical Physics 0103 physical sciences General Materials Science Statistical physics Physical and Theoretical Chemistry 010306 general physics Basis set Chemical Physics (physics.chem-ph) 34 Chemical Sciences 010304 chemical physics 3. Good health Physical Sciences Chemical Sciences 3406 Physical Chemistry Benchmark (computing) 7 Affordable and Clean Energy Electronic energy Ground state 51 Physical Sciences Energy (signal processing) |
| Zdroj: | The journal of physical chemistry letters, vol 11, iss 20 |
| Popis: | We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$ quality. As a broad international endeavour, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around $-863$ m$E_{\text{H}}$. However, we find the root-mean-square deviation of the energies from the studied methods to be considerable (1.3 m$E_{\text{H}}$), which in light of the acclaimed performance of each of the methods for smaller molecular systems clearly displays the challenges faced in extending reliable, near-exact correlation methods to larger systems. While the discrepancies exposed by our study thus emphasize the fact that the current state-of-the-art approaches leave room for improvement, we still expect the present assessment to provide a valuable community resource for benchmark and calibration purposes going forward. Comment: 29 pages, 1 figure, 2 tables. SI as an ancillary file |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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