I have synthesized a new compound and grown single crystals. Now its XRD structure consists of one water molecule with it. My doubt is whether I want to do computation for that structure with water molecule or without water molecule by using gaussian package.
Hi,
It depends. If you want to run Gaussian without water molecule and on single molecule of your compound simply open your cif file in GaussView. You will see a full unit cell. Go to builder and remove water molecule and other stuff there to run calculation on your asymmetric unit. In this way, you will run calculation on single molecule but with experimental position of atoms.
Dear Arshad,
Based on your comments I tried it on Gaussview, But i cannot able to view the full molecule in it. Then how can i edit or remove the water molecule. I attached my cif file for your kind perusal. And also i am new to XRD studies...
This is what you want. Please find attached the exact experimental geometry extracted in Gaussian input file both with and without water molecule. Sometimes you need to be tricky to handle cif while importing to Gaussian.
Modify the title cards and basis of your choice of both files..... as it contains checkpoint save option of my system......
Let me know about any further help from my side.
Dear Arshad,
Thanks for your immediate response and your valuable time & work. I want to know detailed steps of how you get these structure from the cif file. I am using gaussview3 in that i visualized breakup structures, so i little confused. If you furnish the steps u carried out to get structure elaborately, it will be helpful for me to carryout further and in future.
Thank you
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