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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: m_falconX on April 05, 2013, 01:22:21 AM

Title: Polarizability Calculation in Gaussian 09
Post by: m_falconX on April 05, 2013, 01:22:21 AM

Hi all,

I am currently doing research on computational studies of functionalized carbon nanotubes.
I want to calculate the polarizability values for two interacting molecules using Gaussian (DFT/HF Calculations). The manual said to use the keyword 'Polar'. Though I am getting the values, I'm finding it hard to interpret them. (I'm getting a set of six values, most probably the lower triangular values of the polarizability tensor)
Can anyone please help me interpreting these value?

//sample calculation for H2O molecule
Exact polarizability:   0.856   0.000   6.893   0.000   0.000   3.748
Approx polarizability:   0.818   0.000   8.019   0.000   0.000   4.586
Also,
Isotropic polarizability for W=    0.000000        3.83 Bohr**3.

Thanks

Title: Re: Polarizability Calculation in Gaussian 09
Post by: LiAlH4 on April 14, 2013, 03:37:27 AM

You are right. Gaussian also prints it out in this form:

 SCF Polarizability for W=    0.000000:
                1             2             3
      1  0.920901D+01
      2 -0.133130D-02  0.833587D+01
      3  0.000000D+00  0.000000D+00  0.841096D+01

and the exact polarizability is the one you are looking for