[Wien] pure d-orbital component
Dear Pan Deng, change the ISPLIT value in case.struct from 8 to 2.see case.struct file information in user guide On 1/2/10, Pavel Novak novakp at fzu.cz wrote: Dear colleague, you can use the program QTL - see the usersguide. Pavel On Sat, 2 Jan 2010, ?? wrote: 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 -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100108/436b74f3/attachment.htm
[Wien] pure d-orbital component
Dear colleague, you can use the program QTL - see the usersguide. Pavel On Sat, 2 Jan 2010, ?? wrote: 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 --
[Wien] pure d-orbital component
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
