MGAC (Modified Genetic Algorithm for Crystals and Clusters)

FACELLI. J. C.; BAZTERRA, V. E.; FERRARO, M B.

Cambridge, Inglaterra

Workshop; CSP2004; 2004

Cambridge Crystallographc Data Center

MGAC calculations were performed with the  parallel genetic algorithm described elsewhere,1-3  using 30 individuals, evolving for 60 generations with a mutation provability of 0.1 and a replacement factor of 0.5. For molecules I, III and IV calculations were performed twice for each of the most common fourteen space groups: P1, P-1, P21, C2, Pc, Cc, P21/c, C2/c, P212121,  Pca21,  Pna21,  Pbcn,  Pbca            and Pnma with one and two molecules per asymmetric unit cell, respectively. The GAFF (Generic Amber Force Field) was used in all the calculations with atomic charges determined with the RESP (Restrained Electrostatic Potential) method using the Gaussian program with the  B3LYP exchange correlation functional and 6-31G* basis sets.4  For molecule III all the dihedral angles were presumably allowed to vary, but due to a typo in the input file w was incorrectly set to 0.     1              V. E. Bazterra, M. B. Ferraro, and J. C. Facelli, J. Chem. Phys. 116, 5984 (2002). 2              V. E. Bazterra, M. B. Ferraro, and J. C. Facelli, J. Chem. Phys. 116, 5992 (2002). 3              V. E. Bazterra, M. B. Ferraro, and J. C. Facelli, Int. J.  Quantum Chem. 96, 312 (2004). 4              M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., (Gaussian, Inc, Pittsburgh PA, 2003).