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Hi Tian,thank you for your quick answer.
Maybe I found a way to get also the vibronic contribution.
Do you know if I can get the dynamic polarizability only for the ground state?
Because I slightly modify the molecule along one normal mode but now Gaussian gives me back only the alpha static without also computing beta, even if I put CPHF and polar keyword.
Do you know why?
Hi Tian,
firstly let me thank you for this super helpful program.
I am trying to calculate SFG and SDG hyperpolarizability with one frequency in IR, but Gaussian allows only to address the SHG hyperpolarizability.
Can I use the function number 19 of the Multiwfn hyperpolarizabilities menu "scanning w1 and w2 of beta" to get it,scanning the IR frequency?How much is accurate for small molecules?
Because I run it and it gave me back a really simple curve for the IR dependency, I think it takes into account only the electronic contribution to beta, neglecting the vibronic resonant ones, am I right? Could you suggest me a way to include theme?
Best regards,
Francesco
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