I'm doing computational research on transition metal dichalcogenides for my chemistry class and I want to calculate a transition state optimization for the reaction $\ce{MoS2 +N^- -> MoSN + S^-}$. However the geometry optimizations refuse to converge after 200 iterations. This is being done with a MCP-TZP Data Set within GAMESS on WebMO. Any help would be appreciated.
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2$\begingroup$ You should give some more details on the job you are running so anyone acquiented with GAMESS can give you some advide. $\endgroup$– PAEPCommented Oct 27, 2023 at 17:26
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1$\begingroup$ Sibling site matter modelling may be an audience more suitable because your question then may be tagged by gamess for either GAMESS(US) or GAMESS(UK). $\endgroup$– ButtonwoodCommented Oct 28, 2023 at 10:16
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$\begingroup$ Generally I agree that it is more suitable for Matter Modeling, but I'm not sure the question is complete enough. Maybe add an input for what you currently doing. Also, it could be a chemical issue and not a program issue. Is this a known state? What is you initial guess for the TS based on? $\endgroup$– Martin - マーチン ♦Commented Oct 28, 2023 at 15:36
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$\begingroup$ MоS2 isn't a molecular compound, you should use a solid-state modeling software like quantum espresso instead $\endgroup$– permeakraCommented Oct 28, 2023 at 17:02
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