IR and Raman frequency calculations at different temperature

HK

Hello,
I have completed the frequency calculation at room temperature. How can I restart the calculation with a different temperature while everything else is kept unchanged?

aerba

Hi,

By default, thermodynamic properties on top of harmonic frequencies are computed at room temperature. Different values of temperature can be explored by use of the TEMPERAT keyword. To restart the harmonic frequency calculation, use the RESTART keyword. An example is given below:

FREQCALC
RESTART
TEMPERAT
5 200 600
END

With the input above, thermodynamic properties will be computed and printed at 5 temperatures, equally spaced in the range 200-600 K.