Finite difference step for frequency calculation

1

Hi everyone,

Is there a way/option on the frequency(“ccsd(t)”) function to change the finite difference step, dh? The problem is that I’m getting a low frequency for ethanol that looks a bit suspicious and I would like to analyze the stability of the step, dh, to be sure. I’m using the mode=‘sow’.

Best regards!!
Huziel.

2

You can use

set disp_size XXX

The units are Bohr, and the default value is 0.005.

If that doesn’t help, you can also change the finite difference formula from a 3-point stencil to a 5-point stencil with

set points 5

Best wishes,
Eugene

3

I tried both methods and they give the same results. The default dh value was actually giving the correct results.

Thanks!
Huziel.