I may have encountered an issue with the ANMR module of CENSO - specifically, the scaling of coupling constants - and was hoping you might confirm or otherwise point out my error.
As part of some test calculations with CENSO etc. I have been trying to calculate the 1H NMR spectra of some simple biomolecules (by, e.g., PBE0/def2-TZVPD/SMD/GIAO, but also other methods). Attached are two output files for adenosine: one in which I altered arbitrarily the chemical shift scaling (-ascal, -bscal) and coupling scaling (-cscal) when running ANMR, and another in which I did not specify any scaling at all (the default chemical shift scaling appears to be non-unity, presumably determined for the default basis set used for coupling constant calculations in anmr).
The options appear to have been read, judging by the printouts at the start of the files, but the ends of the respective files (the conformer-averaged shifts and couplings) suggest that only the chemical shift scaling was successfully used in the calculation.
Perhaps, unless I have made some trivial error, the scaling only works with the pcJ-n basis sets?
I may have encountered an issue with the ANMR module of CENSO - specifically, the scaling of coupling constants - and was hoping you might confirm or otherwise point out my error.
As part of some test calculations with CENSO etc. I have been trying to calculate the 1H NMR spectra of some simple biomolecules (by, e.g., PBE0/def2-TZVPD/SMD/GIAO, but also other methods). Attached are two output files for adenosine: one in which I altered arbitrarily the chemical shift scaling (-ascal, -bscal) and coupling scaling (-cscal) when running ANMR, and another in which I did not specify any scaling at all (the default chemical shift scaling appears to be non-unity, presumably determined for the default basis set used for coupling constant calculations in anmr).
The options appear to have been read, judging by the printouts at the start of the files, but the ends of the respective files (the conformer-averaged shifts and couplings) suggest that only the chemical shift scaling was successfully used in the calculation.
Perhaps, unless I have made some trivial error, the scaling only works with the pcJ-n basis sets?
Thanks for your time.
anmr_1H_unscaled.txt anmr_scaled.txt