When calculating absorption characteristics using TD-DFT (Functional/Basis set/ solvent/ solvent mode) for any electronic systems, you might encounter convergence failure and total polarization charge errors. To resolve this follow these steps:
- Ensure the initial molecular structure is optimized.
- Increase system memory with %mem=20GB or more.
- Avoid specifying the number of states, e.g, delete " nstates=6'
- delete connectivity=geometry