As mentioned in the question I want to know which is the best for method for drawing or preparing a structure of metal complexes? As of now I have tried so many methods for preparing the structure like drawing the structure directly in Gauss View and preparing the Z-matrix but still I am facing lot of problems like bond length, bond angle and dihedral angle. So anyone can help me, so that I can build a perfect structure especially a paddlewheel like structure.
Have you tried by exctracting the coordinates of the complex (or a close one) from a crystal structure file?
"...I can build a perfect structure..."
You should practice the application of geom-creator programs. There are no cheap solutions, Z-matrix is the best way to create a perfectly symmetric structure. If you are lazy...try to outsource your job.
"... Computers don‘t solve problems - people do!"
Mr. Hujon,
''Preparing structure'' in context view?! Or? If the context is 'view', then there are many programs, like Diamond (http://www.crystalimpact.com/diamond/), for example.
@Paride Papadia I have tried with CIF file and I convert it into a guassian format then I run with LANL2DZ still after 22hours it shows an error termination occured. What is the problem can you suggest me another method or something wrong with the system?
@Fitzgerlad Hujon the method is fine, since the calculations went for 22h. Now it's time to study the log and understand what kind of problem is causing the error.
Hey can I build a structure through Diamond Software or its just for presentation?? @Ivanova
Here I have attached the file showing error termination after 17 hours can you suggest me what type of an error is this ?? @Papadia
Hi dear Im working in computational chemistry of organic molecules and metal complexes. you want draw or synthises, if you want draw and know correct stracture you can use optimaztion of stracture by many programs such as Gaussian or materal stuido. You can calculat bond distance, angles, dihedral angles and geomatry sheeps of any metal complexes.
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