Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First Row Transition Metal Complexes
In this article, we have studied thirty-four S = 1/2 complexes of first row transition metal complexes in d , d , d and d configurations in an attempt to determine the intrinsic accuracy of the scalar-relativistic complete active space self-consistent field (CASSCF) and N-electron valence perturbati...
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| Vydané v: | Journal of chemical theory and computation Ročník 14; číslo 9; s. 4662 |
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| Hlavní autori: | , , |
| Médium: | Journal Article |
| Jazyk: | English |
| Vydavateľské údaje: |
United States
11.09.2018
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| ISSN: | 1549-9626, 1549-9626 |
| On-line prístup: | Zistit podrobnosti o prístupe |
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