Cossi Maurizio, Rega Nadia, Scalmani Giovanni, Barone Vincenzo
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
J Comput Chem. 2003 Apr 30;24(6):669-81. doi: 10.1002/jcc.10189.
The conductor-like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo. Particular attention is devoted to large systems requiring suitable iterative algorithms to compute the solvation charges: the fast multipole method (FMM) has been extensively used to ensure a linear scaling of the computational times with the size of the solute. A number of test applications are presented to evaluate the performances of the method.
在可极化连续介质模型（PCM）框架下开发的类导体溶剂化模型已经被重新制定并全新实现，以便计算任何可在真空中研究的化学体系在溶液中的能量、几何结构、谐振频率和电子性质。特别关注需要合适迭代算法来计算溶剂化电荷的大体系：快速多极子方法（FMM）已被广泛用于确保计算时间与溶质大小呈线性缩放关系。给出了一些测试应用来评估该方法的性能。
