Complexes containing a transition metal atom with a 3d4–3d7 electron configuration typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy difference between these states, known as the spin-crossover energy, is small enough to pose a challenge even for electronic structure methods that are well known for their accuracy and reliability. In this work, we analyze the quality of electronic structure approximations for spin-crossover energies of iron complexes with four different ligands by comparing energies from self-consistent and post-self-consistent calculations for methods based on the random phase approximation and the Fermi–Löwdin self-interaction correction. Considering that Hartree–Fock densities were found by Song et al., J. Chem. Theory Comput. 14, 2304 (2018), to eliminate the density error to a large extent, and that the Hartree–Fock method and the Perdew–Zunger-type self-interaction correction share some physics, we compare the densities obtained with these methods to learn their resemblance. We find that evaluating non-empirical exchange-correlation energy functionals on the corresponding self-interaction-corrected densities can mitigate the strong density errors and improves the accuracy of the adiabatic energy differences between HS and LS states.
- Home
- Search Results
- Page 1 of 1
Search for: All records
-
Total Resources2
- Resource Type
-
00000020000
- More
- Availability
-
20
- Author / Contributor
- Filter by Author / Creator
-
-
Jackson, Koblar A. (2)
-
Ruan, Shiqi (2)
-
Ruzsinszky, Adrienn (2)
-
Adhikari, Santosh (1)
-
Bhattarai, Puskar (1)
-
Nepal, Niraj K. (1)
-
Santra, Biswajit (1)
-
#Tyler Phillips, Kenneth E. (0)
-
#Willis, Ciara (0)
-
& Abreu-Ramos, E. D. (0)
-
& Abramson, C. I. (0)
-
& Abreu-Ramos, E. D. (0)
-
& Adams, S.G. (0)
-
& Ahmed, K. (0)
-
& Ahmed, Khadija. (0)
-
& Aina, D.K. Jr. (0)
-
& Akcil-Okan, O. (0)
-
& Akuom, D. (0)
-
& Aleven, V. (0)
-
& Andrews-Larson, C. (0)
-
- Filter by Editor
-
-
& Spizer, S. M. (0)
-
& . Spizer, S. (0)
-
& Ahn, J. (0)
-
& Bateiha, S. (0)
-
& Bosch, N. (0)
-
& Brennan K. (0)
-
& Brennan, K. (0)
-
& Chen, B. (0)
-
& Chen, Bodong (0)
-
& Drown, S. (0)
-
& Ferretti, F. (0)
-
& Higgins, A. (0)
-
& J. Peters (0)
-
& Kali, Y. (0)
-
& Ruiz-Arias, P.M. (0)
-
& S. Spitzer (0)
-
& Sahin. I. (0)
-
& Spitzer, S. (0)
-
& Spitzer, S.M. (0)
-
(submitted - in Review for IEEE ICASSP-2024) (0)
-
-
Have feedback or suggestions for a way to improve these results?
!
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
-
Adhikari, Santosh ; Santra, Biswajit ; Ruan, Shiqi ; Bhattarai, Puskar ; Nepal, Niraj K. ; Jackson, Koblar A. ; Ruzsinszky, Adrienn ( , The Journal of Chemical Physics)