Try increase the memory size upto maximum2 gb. it may work.

Thank you for your reply, i tried it already it wont work

Re calulate the optimization with "opt=tight" key word.

Hallo, Maithra!

Your problem might be caused by unbalanced basis set (I propose to pre-optimize your comoplex in smaller basis set without diffusion and/or polarization functions) or by doubtful geometry (check the Ni-Cl and Ni-N distances). You can change provisionally the DFT functional as well. Do you use the EmpiricalDispersion parameter?

I do not understand why yoy added water to your complex.

Moreover, you should use the 'broken symmetry' treatment for Ni complexes in singlet spin states (unrestricted formalism + Guess=Mix).

Best wishes

mb

These are the steps necessary for Density Functional Theory (DFT) calculation.

1. Geometry Optimization: Start by optimizing the structure of the metal complex to find its most stable configuration. This involves minimizing the total energy of the system with respect to atomic positions.

2. Basis Set: Choose an appropriate basis set for the metal and the ligands. Commonly used basis sets include those from the Gaussian basis sets (e.g., 6-31G*, cc-pVTZ) and those specifically developed for transition metals (e.g., LANL2DZ, SDD).

3. Exchange-Correlation Functional: Select an appropriate exchange-correlation functional. Popular functionals for metal complexes include B3LYP, PBE, and M06-L. The choice depends on the system and the type of properties you're interested in.

4. Functionalization: Depending on the nature of the metal and ligands, you might need to use specific functionals or include additional corrections to account for relativistic effects or electron correlation.

5. Solvent Effects: If your complex is in solution, consider using a solvent model, like the Polarizable Continuum Model (PCM), to approximate the effects of the solvent.

6.Analysis: After performing the calculations, analyze the results to obtain information about electronic structure, bonding, and potential reactivity. Look at properties like bond lengths, bond angles, and electronic density.

7. Post-DFT Analysis: Perform additional analyses if needed, such as population analysis, vibrational frequency calculations, or transition state searches for reaction pathways.

I am use to material studio 8

Using Material Studio 8 for DFT metal complex calculation:

Note consult the material studio 8 for more help. This is steps to follow.

1. Prepare the System:

Create or Import Structure: Start by either creating a new metal complex structure using the Material Studio graphical interface or importing a structure file if you have one.

Assign Charges: Ensure the correct oxidation states for the metal and the appropriate charges for the ligands.

2. Set Up the Calculation:

Open the DFT Module: Material Studio includes the CASTEP module for DFT calculations. Access it from the `Modules` tab.

Choose Calculation Type: In the CASTEP setup, select the type of calculation you want to perform, such as geometry optimization, electronic structure analysis, or energy calculation.

3. Configure Calculation Parameters:

Basis Set: Select an appropriate basis set. CASTEP typically uses plane-wave basis sets, so you will configure parameters related to the plane-wave cutoff energy and k-point sampling.

Functional: Choose the exchange-correlation functional. CASTEP supports several functionals like LDA, GGA, and hybrid functionals.

Pseudopotentials: Select or generate pseudopotentials for the metal and other elements. These are essential for treating core electrons in DFT calculations.

4. Run the Calculation:

Save and Submit: Save your settings and submit the job. The calculation might take some time depending on the complexity of the system and the computational resources available.

Monitor Progress: You can monitor the progress of the calculation through the Material Studio interface.

5. Analyze Results:

Review Outputs: Once the calculation is complete, review the results. Material Studio provides various tools for analyzing electronic structure, bond lengths, and other properties.

Visualize Data: Use the visualization tools in Material Studio to examine molecular orbitals, electron density maps, and other relevant data.

6. Post-Processing:

Further Analysis: Depending on your needs, perform additional analyses like density of states (DOS) calculations, charge distribution analysis, or vibrational frequency calculations.

It is impossible to see what is wrong without seeing your input. Can you share that?

Hello Maithra Nagaraju

You can advance the calculations by adding the keyword 'opt=tight'.

Note that this calculation requires high RAM. If you need a server to perform calculations, you can get help from the MolQube team. Their email address:

[email protected]