Dear Xin,

Keep the Link-0 commands (i.e. the lines starting with %) but use the route specification

# Restart

(no other keywords) instead of # Freq=Restart B3LYP/...   .

Best regards,

Jürgen

Dear Xin,

Keep the Link-0 commands (i.e. the lines starting with %) but use the route specification

# Restart

(no other keywords) instead of # Freq=Restart B3LYP/...   .

Best regards,

Jürgen

Dear Xin,

For frequency calculation, keep your keyword same but before basis set just write "Freq=Raman" 

Mr. Zhou,

By Freq test

Hi,

Take optimized checkpoint file and give "Freq" keyword in the route section.

Thanks for your suggestions.

Hi Jürgen, I have tried your suggestion but it prompted that No route information found on RWF. I am not sure where could possibly go wrong with the RWF.

******************************************

%nprocshared=16

Will use up to 16 processors via shared memory.

%mem=32GB

%chk=CoP4bs_fre_m.chk

---------

# Restart

---------

No route information found on RWF.

Error termination via Lnk1e in /software/gaussian-09RevA.02-el6-x86_64/g09/l1.exe at Thu Sep 10 11:06:10 2015.

******************************************

I have also tried to delete the "%rwf=CoP4s_fre.rwf %NoSave" lines and restart from the chk files, but it won't work either.

At this stage, I will try to run this freq calculation on another cluster without time limitation. And meanwhile, I will also try other method to restart the calculation on the original cluster. I will let you know if it works.

I appreciate your kindly help!

So there are in general three ways to do it:

1. "# Restart" (as Jurgen suggested). The problem here is that in order to restart freq calculations you need the rwf file, which was deleted due to the use of %nosave.

2. "SAME INPUT AS IN THE ORIGINAL FILE +

# Geom=checkpoint Guess=read"

This will actually restart the optimization from the last geometry from the checkpoint file, but since it was already optimized, it will finish promptly and then start the frequency calcualtions from the beginning.

3. You can also download the output/log file, open it in any viewer, save the last geometry and then run gaussian again without any OPT, but just do single-point energy + frequency calculations. This will also start the frequency calcualtions from the beginning.

To summarize: you can restart (analytic) frequency calcualtions only if you saved the .rwf file, otherwise you have to start it from the beginning.

Thank you Dr. Trzaskowski,

From Gaussian website, "%NoSave Causes Link 0 to delete scratch files at the end of a run". And in my case, the job is automatically killed by the cluster because of the time limitation. And since the job is not "at the end of a run", I have a rwf file up to 34 GB. However, # Restart cannot find route information in the rwf file for some reason.

Also, because of the time limitation (36 hours with 16 cores) and my relatively large porphyrin system, redo the freq calculation from the very beginning will not help.

So at last, I decided that I dislike this cluster, and turned to another slower cluster with 8-core/node for a single run but without time limitation. And currently, the job is going on and on...

Still, I appreciate your suggestions. And I believe these suggestions will help other guys who want to restart their calculation in their cases.

try using the final coordinates of the output file and re run the file as u previously did.

G09 can do the restart an analytic freq work if it can find out the rwf file.

Maybe you need rename the rwf file to, for example, restart.rwf

Then in the input file add the line %rwf=restart.rwf

Use a small molecule to test.

Best wishes,

Ding

Open the output (.log) with ChemCraft, save (extract) the optimized geometry structure, open with Avogadro and output for freq calc. as Gaussian (menu Extensions/Gaussian), the do the calc.

Use this if helps,

*************************************Method-A******************************

%nprocshared=16

%mem=32GB

%rwf=CoP4bs_fre_m.rwf

%chk=CoP4bs_fre_m.chk

# freq=(restart) B3LYP/6-31+g* int=(grid=ultrafine) scf=(xqc) scrf=(cpcm,solvent=water) geom=allcheck guess=read

Title

Charge Multiplicity

*************************************Method-B******************************

%nprocshared=16

%mem=32GB

%rwf=CoP4bs_fre_m.rwf

%chk=CoP4bs_fre_m.chk

# Restart

*************************************END***********************************

Hope This Helps,

Regards

Ajay Khanna

Hi Xin,

This is all you need if you have the RWF file

%nprocshared=16

%mem=32GB

%rwf=CoP4bs_fre_m.rwf

%NoSave

%chk=CoP4bs_fre_m.chk

# restart

if you didn't have the rwf file you can locate it from the first few lines of the .log file.

Initial command: //g09/l1.exe "/scratch/chem/Gau-88030.inp" -scrdir="/scratch/chem/" Entering Link 1 = /g09/l1.exe PID= 88031.

Now you can add the path of the rwf file,

%rwf=/scratch/chem/88031.rwf

Best

Susith