Dear All,
I work in chemical reaction area and I very often need to do temperature-pressure analysis. Everytime I do that, I run separate freq calculation for different temperatures.
How can I run a frequency calculation in which I can incorporate different-2 temperature calculation for the same structure? Let's say I have one structure and want to see the T behaviour (300, 400, 500, ...K) then what and how can I incorporate the temperature keyword in frequency calculation so that I won't be required to do separate calculations.
I do calculations with the help of Gaussview so please explain keywords accordingly.....
Suppose I want to calculate freq for attached molecule @ 300, 400, 500 K......and @ 2, 3, 5 bar
Thanks
you can use the link1 option to create gaussian inputs with multiple jobs
so, you can include different temperatures
http://www.gaussian.com/g_tech/g_ur/m_multi_step.htm
The simplest way to do that is to use freqchk utility provided by gaussian; see http://www.gaussian.com/g_tech/g_ur/u_freqchk.htm for a detailed explanation on how to do it.
You can also use -link1- and "Freq(ReadIso,ReadFC) Geom=Check" to do analysis at different temperature; see http://www.gaussian.com/g_tech/g_ur/k_freq.htm (search for "Rerunning a Frequency Calculation with Different Thermochemistry Parameters.") for a detailed explanation.
Mr. Verma,
By Gaussian, there is only possibility via multistep-computations as has been pointed out by other participants in this discussion.
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