Response theory using PEQM

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mehboob.cu
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Response theory using PEQM

Post by mehboob.cu » 27 Dec 2015, 11:25

Respected Dalton users,

Is it possible to perform linear- and/or quadratic-response theory calculations using QM/MM with polarizable embedding scheme?

I tried to run it using some guessed inputs (attached). The calculations finished successfully but I'm not sure whether or not it is correct. Please have a look at the inputs and tell me whether it is right or not.

I just took the potential file from DALTON manual. It is as follows:

! two water molecules
@COORDINATES
10
AA
O -3.328 -0.103 -0.0
H -2.503 0.413 0.0
H -4.039 0.546 -0.0
X -2.916 0.154 -0.0
X -3.683 0.221 -0.0
O 1.742 2.341 -0.0
H 0.841 1.971 -0.0
H 1.632 3.298 0.004
X 1.291 2.156 -0.0
X 1.687 2.819 0.001
@MULTIPOLES
ORDER 0
6
1 -0.742
2 0.369
3 0.372
6 -0.742
7 0.369
8 0.372

With best regards,
Mehboob
Attachments
molecule.mol
mol file
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qmmm.dal
dal file
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magnus
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Re: Response theory using PEQM

Post by magnus » 27 Dec 2015, 21:13

mehboob.cu wrote:Is it possible to perform linear- and/or quadratic-response theory calculations using QM/MM with polarizable embedding scheme?
Yes, both are possible.

mehboob.cu wrote:I tried to run it using some guessed inputs (attached). The calculations finished successfully but I'm not sure whether or not it is correct. Please have a look at the inputs and tell me whether it is right or not.
Right or not for what? You used guessed inputs so obviously the result will not make any sense. It is difficult to say whether your calculation is correct without any actual output.

mehboob.cu
Posts: 26
Joined: 11 Nov 2013, 03:14
First name(s): Md. Mehboob
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Affiliation: Universite de Strasbourg
Country: India

Re: Response theory using PEQM

Post by mehboob.cu » 27 Dec 2015, 23:34

Thanks for your reply.

Sorry for not being clear in asking "right or not". By that I mean whether the input files are correct or not. I have attached the output file.

Best regards,
Mehboob
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qmmm_molecule_m1.out
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magnus
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Re: Response theory using PEQM

Post by magnus » 28 Dec 2015, 11:42

Looks good to me. You can see in the output that the potential is read in and what it contains:

Code: Select all

  Reading potential input file for polarizable embedding calculation

    .------------------------------------------------.
    | Information from polarizable embedding library |
    `------------------------------------------------´

      Number of classical sites:     10

      Multipole moments upto 0th order.
The energies due to the embedding potential are also printed after the SCF is done:

Code: Select all

    .--------------------------------------------------.
    | Final results from polarizable embedding library |
    `--------------------------------------------------´

        Polarizable embedding energy contributions:
       ---------------------------------------------

       Electrostatic contributions:
            Monopoles                 -0.005009629794

       Total PE energy:            -0.005009629794

mehboob.cu
Posts: 26
Joined: 11 Nov 2013, 03:14
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Affiliation: Universite de Strasbourg
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Re: Response theory using PEQM

Post by mehboob.cu » 29 Dec 2015, 11:27

Hi Magnus,

Thanks a lot for looking into my output file and comments.

Wish you and all the DALTON TEAM a progressive, cheerful and successful New year 2016.

Regards,
Mehboob

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