Whenever I try to do orbital visualization of an amino acid like alanine, the text document says that equilibrium geometry hasn't been located nor does it say that the program has been terminated normally even though I've been following the exact steps provided. How do I fix this?
Whenever I try to do orbital visualization of an amino acid like alanine, the text document says that equilibrium geometry hasn't been located nor does it say that the program has been terminated normally even though I've been following the exact steps provided. How do I fix this?
If the equilibrium geometry hasn't been reached then the orbitals won't have been printed out yet.
What does 8 mean in rungms.bat mathane.inp 2022. R2. Intel 8 mathane.log？
I'm not 100% sure in your case but I think it's the number of cores to use.