Recent content by leader07
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Creating GAUSSIAN 03W input for 2D coordination polymer geometry optimization
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... -
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Creating GAUSSIAN 03W input for 2D coordination polymer geometry optimization
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...