Recent content by leader07

First of all thanks for your comments. My aim is to calculate IR spectra and geometry optimization by DFT and HF calculation respectively. I did not know how to create models.Because, as a Crystallographic structure is continued in three dimensions. What you write, I realize I have to choose...

Hello, I am new in computational chemistry. I was calculating by "DFT and HF theory" (using GAUSSIAN 03W) molecular parameters of "2D coordination polymer, [Cd(μ-pydc)(2-mim)]n (pydc = pyridine-2,3-dicarboxylate, 2-mim = 2-methylimidazole)" . I have Crystallographic data are belong to this...