| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382269 | Chemical Physics Letters | 2013 | 6 Pages |
Abstract
⺠We propose an explicitly correlated internally contracted multireference coupled-cluster method, ic-MRCCSD(F12â). ⺠The F12 geminal contributions strongly improve the basis set convergence of the correlation energy. ⺠The extra computational cost in comparison to the parent method, ic-MRCCSD, is small. ⺠The ic-MRCCSD(F12â)+(T) method produces very accurate results, even in combination with minimal active spaces.
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Authors
Wenlan Liu, Matthias Hanauer, Andreas Köhn,