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Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2017, Volume 13, Issue 4, pp. 1647 - 1655
A reformulation of the random phase approximation within the resolution-of-the-identity (RI) scheme is presented, that is competitive to canonical molecular... 
EXCHANGE-CORRELATION ENERGY | S66 | BENCHMARK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | ZETA-VALENCE QUALITY | AUXILIARY BASIS EXPANSIONS | RI-MP2
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2018, Volume 148, Issue 20, p. 204104
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2017, Volume 146, Issue 21, p. 211106
We present a method to improve upon the resolution-of-the-identity (RI) for correlation methods. While RI is known to allow for drastic speedups, it relies on... 
INTEGRALS | AUXILIARY BASIS-SETS | ENERGY | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHOLESKY DECOMPOSITION | CHEMISTRY, PHYSICAL | LARGE MOLECULES | RI-MP2 | ELECTRONIC-STRUCTURE | Perturbation theory | Error compensation | Communications
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2018, Volume 14, Issue 5, pp. 2505 - 2515
Journal Article
01/2020
The giant $\{ \mathrm{Mn}_{70} \}$ and $\{ \mathrm{Mn}_{84} \}$ wheels are the largest nuclearity single-molecule magnets synthesized to date and understanding... 
Physics - Chemical Physics
Journal Article
01/2020
Exchange coupling constants ($J$) are fundamental to the understanding of spin spectra of magnetic systems. Here we investigate the broken-symmetry (BS)... 
Physics - Chemical Physics
Journal Article
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