I am trying to optimize a molecular crystal using CRYSTAL17 software. I am getting error that the basis set I am using is linearly dependent. How can I solve such issue.
I tried changing my basis set but get same error. I tried changing k points and DFT integration grid but get same error.
Please help me solve this issue or tell me what I should do to avoid this in future.
Article Gaussian Basis Sets for Crystalline Solids: All-Purpose Basi...
You can avoid linear dependancy basis set error by removing very diffuse gaussians (less than 0.06).
Thank you Krishnamoorthy Arumugam for your reply. I will try to remove diffused gaussians form my basis set.
Thank you Martin Klvana for your reply. I am reading the article you suggest.
In optimize we choose the number real with the same difference from negative to positive example we choose -10, -5, 0, 5, 10. Taking all the coordinates f the cell (maille primitive)
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