How to calculate the HOMO-LUMO gap in a QMMM simulation?

Matt W mattwa... at
Wed Jul 12 13:30:33 UTC 2017


I think the original paper uses four layers. I'm not sure if the MM_RADIUS 
is the same either (in principle a fitting parameter).

To me the results of the exercise look reasonable.


On Wednesday, July 12, 2017 at 6:27:01 AM UTC+2, jts2... at wrote:
> Hi Matt, thanks for your reply,
> I follow the tutorial at, 
> and I also look up the original paper. The question is that my consequence 
> don't coincide with the author's simulation. The more QM atoms I use, the 
> smaller the band gap is. The results of full QM simulation is about 4.9eV, 
> however, the 1-QM layer/2-MM layer is about 4.7, the 2-QM layer/1-MM layer 
> is about 4.5. 
> I did not misunderstand the QM atoms and the MM atoms. I use the QM_KIND 
> subsection to specify the QM atoms. So, what is the problem ?
> 在 2017年7月12日星期三 UTC+8上午12:09:05,Matt W写道:
>> Hi,
>> your setting to get the HOMO-LUMO gap is correct. 
>> QMMM is not straight forward to use (in any code). Check you are happy 
>> with both the QM and the MM bit before trying to combine them.
>> In general the gap will not be a smooth function of the number of atoms 
>> in the QM region - too small and you won't have enough states to form a 
>> 'band' and it is likely that the gap will be too large - in between it will 
>> depend on the quality of the coupling between QM and MM.
>> Matt
>> On Tuesday, July 11, 2017 at 2:17:01 PM UTC+2, jts2... at wrote:
>>> Dear researchers and developers,
>>> I am a beginner in CP2K, and I major in computational mathematics. So 
>>> the concepts about chemistry are new to me. I want to know how to get the 
>>> HOMO-LUMO gap in a QMMM simulation. The setting in my input file is as 
>>> follows
>>> &PRINT
>>>          &MO_CUBES
>>>              NHOMO -1
>>>              NLUMO -1
>>>              WRITE_CUBE F
>>>          &END MO_CUBES
>>> which locates at the &DFT subsection. 
>>> But the results seems unreasonable, the result of 2-QM-atom is even 
>>> larger than the situation if I use full QM calculation. The whole system 
>>> consists of 48 atoms. But if I specify 12 atoms as QM-atom, the result is 
>>> less than the result of full QM calculation. So, is there any error in the 
>>> setting ? 
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