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Dear All, I am looking for some advice in choosing a method that would avoid the mentioned conical intersection. Here is my problem: I am trying to build a potential energy surface for TiCl3 + Cl...
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I would like to ask for a bit of advice in choosing a "good" active space (CAS) in my CASPT2 calculations for the following reaction: TiCl4 TiCl3 + Cl My goal is to obtain an accurate...
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I have been recently trying to perform IRCMax calculation to follow minimum energy path MEP obtained at B3LYP/6-311G(d,p) level of theory in order to find a maximum energy along this path using...
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