Frontiers in Crystal Chemistry: Prediction of Structures and Properties. Part 1. Prediction of Crystal Structures, Methods and Applications. Prediction of the Structure of Organic Crystals.
Eiji O̅sawa · Nihon Kessho Gakkaishi · 2002
Ab initio prediction of crystal structures from molecular formulae has long been one of the challenges for computational chemistry. Three major obstacles that have retarded progress in this area are redundancy of polymorphism, accuracy of energy functions, and excessive demand for computer resource. The state of the art in the crystal structure prediction is explained in some detail using the best commercial package. A few other algorithms are briefly mentioned as well. Finally the importance of improving the intermolecular potential function is emphasized and a promising method for achieving the goal, called inverse probability density function method, is presented.