Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes
Author:
Affiliation:
1. School of Chemistry and Biochemistry, The University of Western Australia, Perth, WA 6009, Australia
Funder
Australian Research Council (ARC)
Publisher
AIP Publishing
Subject
General Physics and Astronomy
Link
http://scitation.aip.org/deliver/fulltext/aip/journal/adva/5/5/1.4921697.pdf?itemId=/content/aip/journal/adva/5/5/10.1063/1.4921697&mimeType=pdf&containerItemId=content/aip/journal/adva
Reference60 articles.
1. Many – Body Methods in Chemistry and Physics
2. W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
3. W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
4. HEAT: High accuracy extrapolatedab initiothermochemistry
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