How to write the keywords in the input file to obtain the molecular volume and free energy under specific temperature. Could you write the keywords (temperature and volume test) as how I should write in the input file? Thanks!
Dear Muxue,
The keyword for temperature is "Temperature=value"
The value in Kelvin.
http://www.gaussian.com/g_tech/g_ur/k_cbs.htm
For volume, see the following link:
http://www.gaussian.com/g_tech/g_ur/k_volume.htm
Hoping this will be helpful,
Rafik
Hello Rafik:
Thank you very much. It works. But why I just got 1 free energy value? I am not sure it is for the specific temperature or the still for the default temperature. Do you mind take a look at my route line?
#p opt freq M062X/cc-pVDZ temperature=293.0 volume scrf=(smd,solvent=water) scf=(qc,tight) geom=connectivity
Thank you!
You get always just one free energy value - for the one temperature you specified in the input (or default temperature, if not specified).
If you're nor sure, check the output. Just under listing of all frequencies you should have something like:
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
That's the temperature used for the entire thermochemistry output.
If you want to do the thermochemsitry at two (or more) different temperatures / pressures, you should specify two separate jobs using -Link1-, as given here: http://www.gaussian.com/g_tech/g_ur/m_multi_step.htm
Hello Bartosz:
Thank you. I have ensured the temperature. But I am still not able to run my job with two different temperature. I guess there is some difference in the detail of my input file. Here I attached my route lines which were written according to the link you attached.
%nprocshared=2
%mem=6GB
%chk=MC.chk
#p opt freq M062X/cc-pVDZ temperature=273.0 volume scrf=(smd,solvent=water) scf=(qc,tight) geom=connectivity
--Link1--
%nprocshared=2
%mem=6GB
%chk=MC.chk
%Nosave
#p opt freq M062X/cc-pVDZ temperature=293.0 volume scrf=(smd,solvent=water) scf=(qc,tight) geom=Check Guess=Read Freq=ReadFC
I would appreciate a lot if you could revise the above route lines. Thanks a lot!
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