The Gaussian-Type Orbitals Density-Functional Approach to Finite Systems

Ab initio Study on Luminescence and Aurophilicity of a Dinuclear [(AuPH3)2(i‐mnt)] Complex (i‐mnt = isomer‐Malononitriledithiolate)

“…A similar model was applied in our previous work [28] by using dpm to stand for dmpm, dppm and dcpm in the [Au 2 [45] have proved that PH 3 provided a satisfactory model for PMe 3 or PPh 3 for the structural properties of Au I complexes. Bruce [22] and other researchers [26,46,47] have successfully used such a kind of model in their theoretical studies on the related topics of (phosphane)Au I complexes. Here, the C s symmetry was adopted to settle the conformation of [(AuPH 3 ) 2 (i-mnt)] in both the ground and excited states.…”

Gaussian fitting function basis sets for crystalline silicon: Bond-centereds-type vs. site-centeredf-type

“…To exploit this advantage of the LCGTO-FF technique fully, a new computer code (GTOFF) [ Although the LCGTO-FF method is, in principle, capable of producing fully consistent results for local and extended systems, in practice, there are at least two potential obstacles to making direct quantitative comparisons between results for such systems. First, there are a number of algorithmic differences between the implementation of the LCGTO-FF method generally employed for the calculations on molecules and polymers [2] and that used for most of the calculations on films and crystalline solids . The most significant difference between the two implementations is in the technique used for fitting the XC integral kernels.…”

Uranyl complexation by monodentate nitrogen donor ligands. A relativistic density functional study

“…The structures were optimized with the LCGTO-FF-DF (linear combination of Gaussiantype orbitals fitting-function density-functional) method [20] as implemented in the program PARAGAUSS [21,22]. The relativistic all-electron density functional method applied is based on the second-order Douglas-Kroll-Hess (DKH) approach to the Dirac-Kohn-Sham problem [23].…”