I am trying to run NMR gaussian calculation of my compound using Deuterated Chloroform as solvent with b3lyp/6-31g** methodology using Gaussian 09 package version of D.01. The job was not at all running stating error in the input line. When I go through manuals I understood that versions later than A 01 will run that job but even when using the D 01 version it was not running. Can anyone give me suggestions in this regard?
An NMR calculation in Gaussian gives gas-phase chemical shifts, not in a solvent. If you want to model NMR in a solvent, use scrf(solvent=chcl3) as well as nmr and b3lyp/6-31g** keywords.
As for it not running at all, what does your input file look like? Maybe it's a simple input line syntax problem.
There is virtually no difference in running the solution NMR either in CHCl3 or in CDCl3. It means that you can always chose CHCl3 from the solvent list. Have you done the geometry optimization of your molecule in solvent *CHCl3* medium? You can chose COSMO or any other methods for that purpose (I use TURBOMOLE 6.5).
The dielectric constant of deuterated and non-deuterated compounds are the same. So it is no matter which one you use.
First you optimize the molecule and then open the checkpoint file, go to job type select NMR, Now go to solvation, choose default model and just below that select the solvent chloroform, now you start the calculation. in this way You can avoid input line errors.
Best.
Show us your input file! We can't help you with an input error if we don't know exactly what your input is!!
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