How to calculate polarizability
Clicked A Few Times
2:35:47 AM PDT - Fri, Jul 15th 2016
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
9:37:51 AM PDT - Fri, Jul 15th 2016
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
7:56:49 AM PDT - Sat, Jul 16th 2016
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

Forum Regular
6:31:03 AM PDT - Mon, Jul 18th 2016
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
5:14:30 PM PDT - Wed, Jul 27th 2016
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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