GAMESS程序中溶剂化的极化连续模型与半经验方法的接口
Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program
摘要：
半经验方法和极化连续模型（PCM）的溶剂化之间的接口成功地实施到GAMESS以下的方法由Chudinov等人（化学物理1992年，160，41）。该接口包括能量梯度并且是并行化的。对于大分子，如泛素，观察到高达16个核心的合理加速（高达6倍）。与气相相比，PCM对蛋白质的SCF收敛性大大提高。
英文摘要：
An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
