Which test illustrates SHG calculation in Dalton

Find answers or ask questions regarding Dalton calculations.
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xiongyan21
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Which test illustrates SHG calculation in Dalton

Post by xiongyan21 » 14 Feb 2020, 04:53

I wish to calculate SHG, Kerr effect, etc. of organic molecules, especially trying to find those exhibited by pesticides, but I am not familiar with the related inputs in DALTON.
Could you please tell me which test in Dalton illustrates them?

Thanks.

Very Best Regards!
Last edited by xiongyan21 on 20 Feb 2020, 23:20, edited 1 time in total.

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magnus
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Re: Which test illustrates SHG calculation in Dalton

Post by magnus » 14 Feb 2020, 09:23

For SCF and MCSCF there is rsp_2ndharm and I suggest that you also take a look at section 30.1.4 in the manual. For CC there is cc_rsp_betafreq and cc_rsp_betafreq2, and the relevant section in the manual is 32.4.

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