Unable to run GAMESS NMR Predictions in ChemBio3D 13
the error that you could be related to the following causes:
1. A conformation issue. So a minimization will need to be run.
2. A “Memory request exceeds available memory” error. So the ‘mwords’ needs to be increased in the job.
You can determine this by going to the Output file (C:\Users\USERNAME\Documents\GAMESS Interface), open it in WordPad, then scroll to the bottom.
If you see that memory error there, it means that not enough memory is being allocated to the job. To increase the ‘mwords’:
1. Go to Calculations > GAMESS Interface > Predict NMR Spectrum
2. Select the General tab
3. Scroll down to line 38, MWORDS=10, and change to MWORDS=100
4. Run the job
5. Spectrum will show.