Vibrational frequencies, IR/Raman & thermochemistry (aoforce, NumForce, freeh)

Second derivatives, IR and Raman, imaginary modes, ZPE, freeh.

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September 10, 2025, 05:34:52 PM
by ccamacho

qRRHO in Freeh

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February 23, 2020, 03:01:39 PM
by uwe

raman script

Started by martijn

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October 25, 2019, 03:39:32 PM
by martijn

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