I was trying to build a g-C3N4 graphitic carbon nitride molecule using Gaussview; however, the file seemed to miss handle specific values representing certain atoms as "?s" and then specifying their coordinate values.
What do these "?s" represent, and how can I fix that?
Also, I wanted to ask how I can use the CIF file(from the materials project) directly for Gaussian calculations. As far as my knowledge goes, generally, the CIF files are built to work for vasp/qe software using plane-wave dft.
I also wanted to know if we can do a two or more layered structure analysis in Gaussian.
P.S. Pardon me for my silly and easy questions; I'm just an undergraduate curious to learn but stuck
Hello,
you can convert CIF file to mol/mol2 file using mercury software. then you will be open the mol/mol2 using gaussian view.
The "?s" represents atoms you deleted but didn't delete the bond of these atoms you can remove them using gaussian view
on gaussian view open your file then click on Edit== Atom list== you will find a list of the atoms with xyz coordinate search for "?s" and delete them
- Badges
- Science topic