scholarly journals Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties

2021 ◽  
Vol 154 (6) ◽  
pp. 064110
Author(s):  
Junzi Liu ◽  
Xuechen Zheng ◽  
Ayush Asthana ◽  
Chaoqun Zhang ◽  
Lan Cheng
Keyword(s):  
Coupled Cluster ◽  
Spin Orbit ◽  
First Order ◽  
Analytic Evaluation

Interpretation of Electron Transfer Spectra of Iridium (IV) and Osmium(IV) Mixed Chloro-Bromo Complexes

1967 ◽  
Vol 22 (6) ◽  
pp. 945-954 ◽  
Author(s):  
Chr. Klixbüll Jørgensen ◽  
W. Preetz
Keyword(s):  
Electron Transfer ◽  
Faraday Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
University Of Virginia ◽  
First Order ◽  
Order Of Magnitude ◽  
Moderate Difference ◽  
The University ◽  
As If

The previous M.O. treatment of unsubstituted hexahalides has been modified, taking the results on Faraday effect obtained at the University of Virginia into account. The absorption spectra previously measured of the complexes (M=Os, Ir) trans-MCl4Br2— and trans-MCl2 Br4— are interpreted by a M.O. treatment for the symmetry D4h as electron transfer transitions, including a first-order relativistic (spin-orbit coupling) correction. The concept of holohedrized symmetry is sufficiently valid to allow a description of MCl5Br— and MClBr5— as if they were tetragonal with centre of inversion and ƒac-(or cis-)MCl3Br3— as if they were cubic. It is shown that the ligand-ligand antibonding effects have the same order of magnitude as the moderate difference in optical electronegativity between Cl- and Br-.

Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au2, TlH and Tl2

1998 ◽  
Vol 293 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
Hyo-Sug Lee ◽  
Young-Kyu Han ◽  
Myeong Cheol Kim ◽  
Cheolbeom Bae ◽  
Yoon Sup Lee
Keyword(s):  
Coupled Cluster ◽  
Spin Orbit ◽  
Coupled Cluster Methods ◽  
Two Component ◽  
Cluster Methods

First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

1997 ◽  
Vol 107 (3) ◽  
pp. 849-866 ◽  
Author(s):  
Asger Halkier ◽  
Henrik Koch ◽  
Ove Christiansen ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker
Keyword(s):  
Coupled Cluster ◽  
First Order

scholarly journals First-Order Melting of a Weak Spin-Orbit Mott Insulator into a Correlated Metal

2015 ◽  
Vol 114 (25) ◽  
Author(s):  
Tom Hogan ◽  
Z. Yamani ◽  
D. Walkup ◽  
Xiang Chen ◽  
Rebecca Dally ◽  
...  
Keyword(s):  
Mott Insulator ◽  
Spin Orbit ◽  
First Order
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