Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes
Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with re...
| Main Authors: | , |
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| פורמט: | Article |
| שפה: | English |
| יצא לאור: |
AIP Publishing LLC
2015-05-01
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| סדרה: | AIP Advances |
| גישה מקוונת: | http://dx.doi.org/10.1063/1.4921697 |