How to calculate polarizability

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Clicked A Few Times
Threads 7
Posts 13
In order to obtain refractive index of a compound, I want to calculate polarizability
tensor at a specified frequency (ex. 589.3nm=0.077315 au ) then I made the input file
as shown below. But, an error message has appeared. Could you tell me what is wrong
with this input file.

Best regards,
F. Mohri


echo
start C6H6-POL
title "Polarizability of Benzene"

geometry units angstrom
C -1.209387 -0.698222 0.000000
C -1.209427 0.698262 0.000000
H -2.150069 -1.241320 0.000000
C -0.000014 1.396475 0.000000
H -2.150108 1.241358 0.000000
H -0.000012 2.482676 0.000000
C 1.209387 0.698222 0.000000
H 2.150068 1.241320 0.000000
C 1.209426 -0.698262 0.000000
H 2.150107 -1.241358 0.000000
C 0.000013 -1.396474 0.000000
H 0.000011 -2.482675 0.000000
end
DFT
 XC  b3lyp 
MULT 1
END
basis
C  library 6-31G*
H library 6-31G*
end
TDDFT
RPA
end
PROPERTY
response 1 0.077315
velocity
dipole
end
task tddft energy


Error message
------------------------------------------------------------------------
tddft_init: non-Abelian symmetry not permitted 0
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------

Forum Vet
Threads 8
Posts 1375
Add the line

symmetry c6

in your geometry section

geometry units angstrom
 symmetry c6
 C -1.209387 -0.698222 0.000000
 C -1.209427  0.698262 0.000000
 H -2.150069 -1.241320 0.000000
 C -0.000014  1.396475 0.000000
 H -2.150108  1.241358 0.000000
 H -0.000012  2.482676 0.000000
 C  1.209387  0.698222 0.000000
 H  2.150068  1.241320 0.000000
 C  1.209426 -0.698262 0.000000
 H  2.150107 -1.241358 0.000000
 C  0.000013 -1.396474 0.000000
 H  0.000011 -2.482675 0.000000
end


Clicked A Few Times
Threads 7
Posts 13
Thank you for your reply. But, Symmetry C6 gave the same error message;

tddft_init: non-Abelian symmetry not permitted        0

Instead, I tried Symmetry C1. From this, the error message of non-Abelian symmetry
did not appeared. However, this job abnormally stopped without any error message. 
The last part of the output file is as follows. What is something wrong with the input file?

    1 smallest eigenvalue differences (eV) 


 No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)


   1    1   21   22 a        -0.246     0.004     6.801



 Entering Davidson iterations
Restricted singlet excited states

 Iter   NTrls   NConv    DeltaV     DeltaE      Time   
---- ------ ------ --------- --------- ---------
1 1 0 0.34E+00 0.10+100 11.9
2 3 0 0.22E+00 0.56E-01 16.8
3 5 0 0.84E-01 0.15E-01 16.9
4 7 0 0.86E-02 0.21E-02 16.8
5 9 0 0.21E-02 0.39E-04 16.9
6 11 0 0.14E-02 0.13E-05 16.9
7 13 0 0.24E-03 0.68E-06 17.1
8 15 1 0.57E-04 0.26E-07 16.9

Gets Around
Threads 1
Posts 147
I was able to run your input file (with the addition of symmetry c6) without issue using NWChem v6.6 (well almost without issue, the symmetry output for TDDFT produced some unintelligible characters, but the numbers all looked reasonable). Perhaps you have a compilation issue or some other issue that has to do with the system your are running on. Was there another file that might contain error information? If you ran this on a cluster, this would potentially be a file from the scheduler. If you ran this on a personal computer this would have been printed to the screen, unless you redirected standard error to a file.

An additional note, your input will not produce the polarizability. You need to call task dft property not task tddft energy. You also do not need the TDDFT input block to calculate the polarizability.

Clicked A Few Times
Threads 7
Posts 13
Sorry for my late reply. Thanks for your comments, I was successful in the calculation of the polarizability of C6H6.

DFT Linear Response polarizability / au
Frequency  =       0.0773150 / au
Wavelength = 589.3209985 / nm
X Y Z
-----------------------------------------------
X 64.1637914 -0.0002708 -0.0000000
Y -0.0002713 64.1628593 0.0000000
Z -0.0000001 0.0000001 22.9828814
-----------------------------------------------
Eigenvalues = 64.1638644 64.1627863 22.9828814
Isotropic = 50.4365107
Anisotropic = 41.1804440
-----------------------------------------------

The input file is as follow.

echo
start C6H6-POL
title "Polarizability of Benzene"

geometry units angstrom
symmetry C1
C -1.209387 -0.698222 0.000000
C -1.209427 0.698262 0.000000
H -2.150069 -1.241320 0.000000
C -0.000014 1.396475 0.000000
H -2.150108 1.241358 0.000000
H -0.000012 2.482676 0.000000
C 1.209387 0.698222 0.000000
H 2.150068 1.241320 0.000000
C 1.209426 -0.698262 0.000000
H 2.150107 -1.241358 0.000000
C 0.000013 -1.396474 0.000000
H 0.000011 -2.482675 0.000000
end
DFT
 XC  b3lyp 
MULT 1
END
basis
C  library TZ_(Dunning)
H library TZ_(Dunning)
end
PROPERTY
response 1 0.077315
velocity
dipole
end
task dft property


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