Help: Suggestion for gaussian calculation setup involving nanoparticles and DNA

sobereva · 发表于 Post on 2021-6-25 23:20:45

rpestana94 发表于 2021-6-25 20:50
Three questions, about the basis sets in gaussian how it would be? I have your recommendation in O ...

If gridx setting is not quite small (i.e. the grid for COSX part is not too coarse), the numerical error caused by RIJCOSX is fully negligible. So you do not need to worry about this.

I have a blog article about choice of basis set, see http://sobereva.com/336 (in Chinese). The recommendations in this article are very suitable for Gaussian users.

GPU acceleration performance in G16 is quite poor, simply ignore it. ORCA currently doesn't support GPU acceleration.

rpestana94 · 发表于 Post on 2021-6-26 00:14:51

sobereva 发表于 2021-6-25 10:20
If gridx setting is not quite small (i.e. the grid for COSX part is not too coarse), the numerical ...

Thanks professor Sob

rpestana94 · 发表于 Post on 2021-7-24 00:52:59

sobereva 发表于 2021-3-29 23:52
Your keywords are incorrect.

If your nanoparticle is very large, due to consideration of comput ...

Professor I running the system with this configuration using orca 5, I'm reading about RI and auxiliary basis sets to speed up the calculation and help to converge, but I'm kind of lost of which one I should use, I think RI or RIJCOSX can be worth using but not sure which one I should choose or there are a better one to consider

wzkchem5 · 发表于 Post on 2021-7-24 01:15:34

rpestana94 发表于 2021-7-23 17:52
Professor I running the system with this configuration using orca 5, I'm reading about RI and auxi ...

RI is for pure functionals, while RIJCOSX is for hybrid functionals. However in ORCA 5 there is relatively little need to worry about this, since the correct one is turned on by default. This is different from ORCA 4 where RI is turned on by default for pure functionals, but hybrid functionals by default do not use any approximation.
Besides, please note that RI only speeds up individual SCF iterations, but does not reduce the number of iterations, so they cannot be said to "help to converge".

rpestana94 · 发表于 Post on 2021-7-24 01:47:36

wzkchem5 发表于 2021-7-23 12:15
RI is for pure functionals, while RIJCOSX is for hybrid functionals. However in ORCA 5 there is re ...

I see, so in orca 5 I can leave out that keyword and by defaults orca decided the best things to do

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[新手求助] Help: Suggestion for gaussian calculation setup involving nanoparticles and DNA

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