Search Results for "cube"

...It reads VASP's output files PROCAR and CONTCAR, and exports an *.out file in Gaussian's output format, which can be visualized by many popular visualization tools, such as JMol, Molekel, Chemcraft, Gabedit and Molden, etc. These tools can further generate *.cube files, which can be visualized by an even wider range of softwares. 读入VASP计算得到的PROCAR和CONTCAR文件，输出Gaussian结果文件。该文件能够被常用的量子化学可视化软件（如Molekel、Chemcraft、Gabedit、Molden和JMol等）读取，进而绘制和观看体系的分子轨道。有些软件还能导出 cube文件（如Chemcraft和Molden等），从而又能被很多支持cube格式文件的可视化软件所识别。