A Vanadium Chalcogenide Dicubane

Abstract

The discovery of novel transition metal cubane clusters with different electron counts and topologies is of considerable importance due to the prevalence of this structure type in catalytic proteins. Here, we report the solvothermal synthesis and full characterization of [V 7 S 8 Cl 2 (en) 8 ]Cl 4 (en = ethylenediamine), the first early transition metal dicubane cluster. Electron [a]

Quantum‐mechanical condensed matter simulations with CRYSTAL

“…As a matter of fact, the ROHF implementation in the Crystal program became obsolete a few years ago and was no longer available in the latest versions of the code. However, in recent years, there has been a renewed interest in ROHF solutions, mainly as an improved starting point for post‐HF treatments (Eriksen, Matthews, Jørgensen, & Gauss, ; Ferré, Guihéry, & Malrieu, ; Green, Nakata, Fedorov, & Slipchenko, ; Jian et al, ; Li, Baum, & Goldberger, ; Tran & Tran, ; Zhu & Aoki, ), which motivated us to restore the ROHF functionality in the program. A parallel implementation of ROHF has also been devised.…”

“…As a matter of fact, the ROHF implementation in the CRYSTAL program became obsolete a few years ago and was no longer available in the latest versions of the code. However, in recent years, there has been a renewed interest in ROHF solutions, mainly as an improved starting point for post-HF treatments (Eriksen, Matthews, Jørgensen, & Gauss, 2016;Ferré, Guihéry, & Malrieu, 2015;Green, Nakata, Fedorov, & Slipchenko, 2016;Jian et al, 2016;Li, Baum, & Goldberger, 2016;FIGURE 10 Graphical representation of four point-defects in diamond: (a) the h100i split self-interstitial (in red); (b) the VI 1 defect where a vacancy and a selfinterstitial are first neighbors; (c) the VI S 2 defect where a vacancy is a secondneighbor of a self-interstitial with all C-C single bonds, and (d) the VI D 2 defect where a vacancy is a second-neighbor of a selfinterstitial with one C-C double bond (in green) Tran & Tran, 2016;Zhu & Aoki, 2015), which motivated us to restore the ROHF functionality in the program. A parallel implementation of ROHF has also been devised.…”