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Problem with opt convergence using XTB

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rpestana94

发布时间: 2021-7-13 01:02

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本帖最后由 rpestana94 于 2021-7-12 12:03 编辑 Greetings, I'm trying to do an optimization using XTB, in my system, I have an NMA molecule with 17 molecules of solvent, for the solvent, I'm using Ch ...

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sobereva 发表于 Post on 2021-7-14 16:13:19

rpestana94 发表于 2021-7-13 22:54
I'm using --uhf 1 because I have NMA with 17 molecules of solvent.

But the problem where solve ...

-uhf 1 corresponds to doublet, this impossibly corresponds to your actual case. You should fix this problem first.

rpestana94 发表于 Post on 2021-7-13 22:54:56

sobereva 发表于 2021-7-13 03:14
NMA is a singlet molecule, why did you set --uhf 1?

I'm using --uhf 1 because I have NMA with 17 molecules of solvent.

But the problem where solve by adjusting the Electronic temperature of convergence of MD, my advisor give the solution and to be honest I don't know why this work, professor sob do you have a paper or an explanation of what is this parameter?

Thanks in advance

sobereva 发表于 Post on 2021-7-13 16:14:44

NMA is a singlet molecule, why did you set --uhf 1?

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