Dear Altruistic
I am new with Gaussian, I have optimized a Graphene structure by using Gaussian with DFT method and 6-31G basis set. But after optimization the bond length between carbons have changed from original one and in the optimize structure different carbon carbon bond length also different.
could any one help me to resolve this ?
The goal of optimizing is finding the optimum (or minimum energy) for the positions in your graphene. It seems the bond length you started was not the optimum, so the software found the optimum. If you don't want to change the bond length, there is no point in optimizing.
It might be better that you define your structure as z-matrix (I suppose you are using cartesian coordinates so far). In the z-matrix you can, for example, constrain all the bond distances to be the same, and then optimize. (See link attached).
Good luck!
http://www.gaussian.com/g_tech/g_ur/c_zmat.htm
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Carbon Materials
- Graphite
- Graphene