I optimized the structure of Pd Acetate Trimer using HF/STO-3G and the B3LYP/LANL2DZ without any solvent. The optimization was successful without any negative frequency.
Then I added solvent IEFPCM/DCE to the system. This causes the optimization to show error link 9999. How Do I fix this problem ?
I have tried using the last optimized geometry and used that for next calculation but every time its showing same error.
I am adding the drive links to the files herewith:
https://drive.google.com/drive/folders/13TLh8rHgkVYwnCojb8uUWm0DJdWtA80X?usp=sharing
It has the input geometries and log files for both without solvent and with solvent calculations.
Can anyone please help ?
Dear Achyut Ranjan Gogoi
Seems like your iteration method is stopping before the convergence criteria are met. In my view, you can do one of the two following things.
1. Increase the no. of iterations for your calculations by using the MaxCycles=N keyword (N is the no of iterations, it's usually set at 20 by default, you might go for 100).
2. Decrease the size of the steps to get a more rigorous iteration using the MaxStep=N keyword. The default value for N is 30. You may use a value of 5 or 3 instead.
Hope, this helps.
you also check in this key work like scf=qc or scf=xqc and also change the MaxCycles =1000
Hi, for trouble-shooting I would suggest you to do the following steps:
1. Check if you wrote all key-words correctly following all spaces between, before and after.
2. If your key-words and spaces are okay, then the problem can be with the memory since you add implicit solvent models. You might need to specify the additional disk-space so that Gaussian won't use the default.
- Badges
- Science topic