Multiwfn forum / Discrepancy in UV-Vis Epsilon Values Between Multiwfn and Gaussview

Re: Discrepancy in UV-Vis Epsilon Values Between Multiwfn and Gaussview

dummy@example.com (Abdullah) — Thu, 07 Sep 2023 19:33:15 +0000

Can you please guide me to what is wrong with my calculation.

Re: Discrepancy in UV-Vis Epsilon Values Between Multiwfn and Gaussview

dummy@example.com (sobereva) — Thu, 07 Sep 2023 17:46:37 +0000

No. f cannot be directly multiplied with this factor to yield ϵ, it should be broadened as peak with finite weight first. Details can be found in Multiwfn manual.

Re: Discrepancy in UV-Vis Epsilon Values Between Multiwfn and Gaussview

dummy@example.com (Abdullah) — Thu, 07 Sep 2023 17:21:40 +0000

Thanks professor, Are the epsilon values calculated as ϵ=f×Conversion Factor in Multiwfn? where conversion factor is 28700.

Re: Discrepancy in UV-Vis Epsilon Values Between Multiwfn and Gaussview

dummy@example.com (sobereva) — Thu, 07 Sep 2023 13:29:45 +0000

See Section 3.13.1 of Multiwfn manual.

Under default setting, Multiwfn and GaussView produce exactly the same UV-Vis curve (only differ by range of X-axis and Y-axis)

Discrepancy in UV-Vis Epsilon Values Between Multiwfn and Gaussview

dummy@example.com (Abdullah) — Wed, 06 Sep 2023 21:34:32 +0000

Dear Prof. Tian Lu,

I hope this message finds you well.

I have generated UV-Vis spectrum using both Multiwfn and GaussView. However, I have observed a discrepancy in the epsilon values obtained from the two different computational tools.

Would you be so kind as to elucidate the formula that Multiwfn employs for calculating epsilon values from oscillator strengths?