高斯讲座和教你怎样分析NBO输出文件.pdfVIP

Quantum Simulations of Molecules and Materials Many simulation methods have been developed based on quantum mechanics to predict the molecular nature of molecules and materials. In this course we will focus on: •The application of these methods to solving current problems in research How to perform a simulation How to choose a method of simulation How to choose a basis sets, etc. How to understand and interpret our results •We will briefly describe the fun