Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems

Autor:	Yuqi Wang, Zhigang Ni, Frank Neese, Wei Li, Yang Guo, Shuhua Li
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry Computer Science Applications
Zdroj:	Journal of Chemical Theory and Computation. 18:6510-6521
ISSN:	1549-9626 1549-9618
DOI:	10.1021/acs.jctc.2c00412
Popis:	The cluster-in-molecule (CIM) method was extended to systems with periodic boundary conditions (PBCs) in a previous work (PBC-CIM) [
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d90d99fab3b2c3726e092825e1bd5516 https://doi.org/10.1021/acs.jctc.2c00412 Zobrazit plný text záznamu