How to optimized dimer or higher cluster in cp2k

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sumit agrawal

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Oct 21, 2021, 7:07:25 AMOct 21
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Hii,

I am trying to optimize the water dimer and higher cluster of water in cp2k and comparing the results with gaussian calculations. I already optimized the water monomer in cp2k and results are well matched with cp2k. But when I do the same for water dimer my results are completely different. In cp2k water ignoring the hydrogen bonding. Can anybody suggest to me what I am doing wrong in my input file. My input is below. 

And here is the frequency analysis:

H2o-dimer(cp2k)

H2O-dimer(gaussian)

Energy = -152.89098920

Energy = -152.8967947

Frequencies

Frequencies

-44

128

15

156

95

157

98

184

136

360

224

634

1619

1617

1622

1637

3787

3672

3792

3789

3898

3874

3900

3895

dimer.inp

hut...@chem.uzh.ch

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Oct 21, 2021, 7:55:15 AMOct 21
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Hi

Just a guess. You were using the default settings in Gaussian.
The convergence criteria are then:

Maximum Force 0.000450
RMS Force 0.000300
Maximum Displacement 0.001800
RMS Displacement 0.001200

It would be a good start to use the same criteria also in CP2K.
(Hint: you have a factor 10 larger values)

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie E-mail: hut...@chem.uzh.ch
Universität Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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Date: 10/21/2021 01:07PM
Subject: [CP2K:16108] How to optimized dimer or higher cluster in cp2k
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[attachment "dimer.inp" removed by Jürg Hutter/at/UZH]

sumit agrawal

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Oct 21, 2021, 1:34:27 PMOct 21
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Dear Prof. Hutter,

Thanks for your response!!!

I tried the same but it did not work. Is there any section I have to add in my input for hydrogen bonding interaction? Or in GEO_OPT it will take automatically? Since in gaussian due to hydrogen bonding I got a red shifted frequency (3672) whereas corresponding frequency in cp2k is 3787. Monomer frequency is 3795 and 3796 in gaussian and cp2k respectively for this mode.


Thanks,
Sumit





hut...@chem.uzh.ch

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Oct 22, 2021, 8:09:11 AMOct 22
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Hi

I run the dimer with your setup, and the following changes:

&QS
METHOD GAPW
EPS_DEFAULT 1.0E-14
&END QS
&SCF
MAX_SCF 20
EPS_SCF 1.0E-07
SCF_GUESS RESTART
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-07
&END
&END SCF

Here are the results (your results). Rather close to the Gaussian values.

H2o-dimer(cp2k) H2O-dimer(gaussian)
Energy = -152.89664364 Energy = -152.8967947
(Energy = -152.89098920)
Frequencies Frequencies
114( -44) 128
145( 15) 156
158( 95) 157
198( 98) 184
383( 136) 360
638( 224) 634
1618(1619) 1617
1630(1622) 1637
3673(3787) 3672
3786(3792) 3789
3874(3898) 3874
3892(3900) 3895

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie E-mail: hut...@chem.uzh.ch
Universität Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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Date: 10/21/2021 07:34PM
Subject: Re: [CP2K:16111] How to optimized dimer or higher cluster in cp2k
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sumit agrawal

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Oct 23, 2021, 2:02:31 AMOct 23
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Dear Prof. Hutter,

Now it working. Thanks!!!

I have some more query regarding optimization. 

1. Why OT  section require here ? Is it related to more better convergence?  

2. If I go for higher cluster of water like trimer, tetramer etc. There will be more than one local minima (like cyclic structures, linear ones etc.). Is there any method in cp2k to calculate all possible local minima for given cluster size?

3. For how many number of water molecules we can do geometry optimization?  Is there any limitation in the number ?


Thanks,
Sumit



hut...@chem.uzh.ch

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Oct 25, 2021, 5:28:08 AMOct 25
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Hi

1. Why OT section require here ? Is it related to more better convergence?
- It's not required, it just performs better.

2. If I go for higher cluster of water like trimer, tetramer etc. There will be more than one local minima (like cyclic structures, linear ones etc.). Is there any method in cp2k to calculate all possible local minima for given cluster size?
- This is a hard problem and there is special programs that try to assess this. No easy way within CP2K.

3. For how many number of water molecules we can do geometry optimization? Is there any limitation in the number ?
- No limit.

regards

Juerg Hutter


--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie E-mail: hut...@chem.uzh.ch
Universität Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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From: "sumit agrawal"
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Date: 10/23/2021 08:02AM
Subject: Re: [CP2K:16116] How to optimized dimer or higher cluster in cp2k
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sumit agrawal

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Oct 25, 2021, 11:50:08 PMOct 25
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Dear Prof. Hutter,

Thank you for all the suggestions. Very helpful!!!



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