Dear All, I was about to calculate the structure of space group Pnma.When plotted the dos of d-orbital for each component such as dz2.Unfortunely, the component was mixed up together,it is impossible to distinguish the t2g and eg.So I am wondering is there an easy way to get the pure component of each orbital.
Thank all. Pan Deng Nanjing University -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100102/a80c89ea/attachment.htm>