Enerji yükselirse o enerjiyi depolayacak yer önceden vardır veya var olan enerji kendini yeniler. Örnek A, AA, A+, A+++, A1, A2, A3

Felipe Barbosa da Silva

Dear Felipe,

The error message "No special action if energy rises" in Gaussian indicates that the calculation encountered an issue where the energy is not converging properly, and the default settings are not taking any special measures to handle this.

Possible Causes

Solutions

Example Input Modification

plaintextCopy code%Mem=20GB %Nproc=16 %chk=etilantraquinona_professor_func=6-31G_Au_Norte.chk #B3LYP/GEN OPT FREQ=RAMAN Nosymm PSEUDO=READ SCF=(TIGHT, XQC) Int=UltraFine 0 2 C O H 0 6-311++G(d,p) **** Au 0 LanL2DZ ****

Further Troubleshooting

If the above adjustments do not resolve the issue, consider the following:

• Examine Geometry: Ensure that the initial geometry is reasonable. Poor starting geometries can lead to convergence issues.
• Alternative Methods: Try using different functionals or basis sets that might be more suitable for the system.
• Incremental Optimisation: Perform a stepwise optimisation (e.g., first optimise without frequency calculations) to see where the problem occurs.

Feel free to reach out with further details or questions if the problem persists.

Best regards,

Sandeep Jaiswal