Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
| Autor: | Frank Neese, Yang Guo, Dimitrios G. Liakos |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
010304 chemical physics
Chemistry Reference data (financial markets) Ab initio Subset and superset 010402 general chemistry 01 natural sciences Domain (mathematical analysis) 0104 chemical sciences Coupled cluster Test set 0103 physical sciences Statistical physics Physics::Chemical Physics Physical and Theoretical Chemistry Wave function Open shell |
| Zdroj: | The journal of physical chemistry. A. 124(1) |
| ISSN: | 1520-5215 |
| Popis: | In this study we examine the accuracy of domain-based local pair natural orbital coupled cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD(T)) on a large benchmark data set. To this end, we use the recently published GMTKN55 superset of molecules that contains 1505 relative energies and 2462 single-point calculations. To our knowledge this is the most comprehensive benchmark evaluation of any highly correlated wave function based ab initio method to date. In the first part of the study, canonical CCSD(T) reference calculations were carried out on the entire test set in order to guarantee that the reference data are of uniform quality. Second, DLPNO-CCSD(T) calculations were carried out under identical conditions. The main finding is that with the exception of two data sets, all data sets have a MAD of 0.4 kcal/mol or less and the majority of sets have a MAD of less than 0.2 kcal/mol. For open shells, the accuracy of the DLPNO calculations was significantly improved through an iterative version of the triples correction. |
| Databáze: | OpenAIRE |
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