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<div>Dear Community.<br></div><div>I have been running BOMD of several isolated 
charged molecular complexes for some years without problems.<br></div><div></div><div>Recently, for some complexes, I obverved the complexes exploded. <br></div><div>Enclosed find the input and xyz of an example. <br></div><div>Do you have any suggestion of the reason behind this behaviour?</div><div>I assume it is not the structure, since we have been able to run without problems with BLYP. The problem come out when we move to B3LYP. It seems to be a problem on the OT section, where we see strong oscilations. We tried to change the options without success. <br></div><div>Some help?<br></div><div>Kind regards<img src="data:;base64,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" alt=""><img src="data:;base64,MTI5DQoNCkMgICAgICAxLjA0MTcgICAtMi42NDY1ICAgLTEuOTI2NQ0KQyAgICAgLTUuMDExNiAgIC0yLjA5MTQgICAgMi4wMDQ3DQpDICAgICAtMy45Mzk5ICAgLTMuMTEwNiAgICAxLjYwNzENCkMgICAgIC0yLjY0NDIgICAtMy44NjA0ICAgLTAuMTU3NA0KQyAgICAgLTIuNDQ0MiAgIC0zLjY5OTMgICAtMS42NjE3DQpDICAgICAtMS4zODE5ICAgLTIuNjg5NSAgIC0yLjEwMTANCkMgICAgICAyLjE2NzcgICAtNC4yNDM2ICAgLTMuNTAyMg0KQyAgICAgIDQuODU4OCAgI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