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ABCluster can treat various kinds of clusters!

(CH3CN)16 in vacuum and in the electric field of strength 0.8 Volt/Angstrom.

The 1D chain of (H2O)2(CH3OH)2.

The global minima of 13 prolate and oblate particles with Paramonov-Yaliraki potential. They have very interesting shapes.

The global minimum of 12 particles with quadrupole moment. The geometry is very similar to that of benzene crystal.

The glboal minima of a pair of particles with opposite charges +2 and -2 and nine particles with a dipole moment d. When d = 1.2, the GM is that the dipole mements seem to align with the electric field lines. However, when d increases to 3.2, the dipole moments form a circle, surrounding the positive charge!

The global minimum of 20 water molecules in a carbon nanotube (CNT). One can see that the water cluster also possess a tube shape. It is a local minimum for free water 20-mer, but becomes a global one in the CNT.

The global minimum of 10 water molecules in C240 cage.

C16 and Ge16. These interesting structures are obtained by Tersoff potential.

La3+(H2O)15@Au(100). Once you get a metal surface, you can put anything on it and see what the global minimum looks like!

(TiO2)5. By ABCluster we find a GM. Another GM is found in literature. Both GMs are further optimzed by B3LYP/TZVP, and the one found by ABCluster is more stable by 3.84 kcal/mol!

Cl- in CH3CN. We can see that as the number of CH3CN increases, the first solvation shell becomes saturate, and the anion tends to be surface solvated.

Alloy clusters: Au42Pd13 and Au13Pd42. They exhibit core-shell and Janus structure, respectively. Thanks to the exchange operator introduced from ABCluster 1.3, their optimizations are much more efficient than previous versions do.

Al3O4+. These isomers were found by ABCluster with B3LYP/6-31g(d) energy calculated by Gaussian.

Metal clusters: Pt38 and Zn38. The former has a face-centered cubic structure, but the latter is rather irregular.

Alloy clusters: Ag32Cu6. It is also "38" particle cluster, however it looks like a "pancake".

Two TIP4P water clusters. Very complex hydrogen bond networks are formed.

Na+ and K+ in 20 water molecules. Since Na+ has larger eletron density than K+ does, it has a small coordination number and locates near the surface.

Guanidinium cation (Gmd+) in 20 water molecules. Gmd+ is known to be the most weakly hydrated cation. Also, it is a very strong protein denaturant.

SO42- and Cl- in 20 water molecules. You can see that there is no dangling O-H bonds in SO42-(H2O)20, which is confirmed by experiments!

A "wetted" graphene fragment.

Na+ and Cl- are solvated in 12 methanol molecules.

Na+ and Cl- are solvated in 12 benzene molecules. One can see the favorable cation-pi and unfavorable anion-pi interactions.

(CO2)13 and (C6H6)13. They have S6 and C3 symmetry, respectively.

(MgQ+OQ-)20 ionic clusters. When Q changes from 1.0, 1.5 to 2.0, the global minimum becomes a cuboid, a tube and a sphere.

40 particles interacted by shorter- and longer-ranged Morse potential have totally different global minima!