作者Author: plus 时间: 2020-5-30 17:36
The orca_mapspc program (part of the ORCA package) can be used to create spectra from an ORCA spectroscopy calculation.
The program creates simple text files containing energies and intensities that can then be plotted using any plotting program ( e.g. GnuPlot, Origin, Excel, Mjograph).作者Author: sobereva 时间: 2020-5-30 18:38
如置顶的新社员必读贴和论坛首页的公告栏所示，求助帖必须在帖子标题明确体现出此帖内容是求助或提问，并反映出帖子具体内容，仔细看http://bbs.keinsci.com/thread-9348-1-1.html。我已把你的不恰当标题“output file”改了，以后务必注意，下次将扣分处理。