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Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals
[Image: see text] An efficient new molecular orbital (MO) basis algorithm is reported implementing the pair atomic resolution of the identity approximation (PARI) to evaluate the exact exchange contribution (K) to self-consistent field methods, such as hybrid and range-separated hybrid density funct...
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| Udgivet i: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American
Chemical Society
2014
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| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4325599/ https://ncbi.nlm.nih.gov/pubmed/25691831 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct5008586 |
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