General computational algorithms for ab initio crystal structure prediction for organic molecules

Abstract

The prediction of the possible crystal structure(s) of organic molecules is an important activity for the pharmaceutical and agrochemical industries, among others, due to the prevalence of crystalline products. This chapter considers the general requirements that crystal structure prediction (CSP) methodologies need to fulfil in order to be able to achieve reliable predictions over a wide range of organic systems. It also reviews the current status of a multistage CSP methodology that has recently proved successful for a number of systems of practical interest. Emphasis is placed on recent developments that allow a reconciliation of conflicting needs for, on the one hand, accurate evaluation of the energy of a proposed crystal structure and on the other hand, comprehensive search of the energy landscape for the reliable identification of all low-energy minima. Finally, based on the experience gained from this work, current limitations and opportunities for further research in this area are identified. We also consider issues relating to the use of empirical models derived from experimental data in conjunction with ab initio CSP.