the calculation completes including shielding but the output indicates:
Writing .anmrrc!
ERROR: The reference absolute shielding constant for element h could not be found!
You have to edit the file .anmrrc by hand!
INFORMATION: The KeyError is: 'r2scan-3c'
ERROR: The reference absolute shielding constant for element c could not be found!
You have to edit the file .anmrrc by hand!
INFORMATION: The KeyError is: 'r2scan-3c'
and the reference shielding is set to zero.
Inspection of censo_nmr_ref.json shows that indeed there are no ORCA values calculated with r2scan-3c for geometry optimisation for this combination of functional and basis set for the shielding calculation listed, only turbomole.
One can work around this easily either by using a different routine for the optimisation which has appropriate shieldings in the json file (b97-3c, pbeh-3c , or tpss ) or by adding the shielding constants for TMS calculated with r2scan-3c/pbe0/def2-TZVP to the json file.
Manually geometry optimising TMS using r2scan-3c and calculating the shieldings at pbe0/def2-TZVP in ORCA, I get ~189.03 and 31.59 ppm for carbon and proton in chcl3
In CENSO 1.2.0, default settings in the config file have:
func: r2scan-3c (for geom opt) funcS: pbe0
(for shielding calculations) basisS: def2-TZVP
Calling crenso with e.g.
crenso -l1 -nmr chcl3 -T 8 > output.crenso
the calculation completes including shielding but the output indicates:
Writing .anmrrc! ERROR: The reference absolute shielding constant for element h could not be found! You have to edit the file .anmrrc by hand! INFORMATION: The KeyError is: 'r2scan-3c' ERROR: The reference absolute shielding constant for element c could not be found! You have to edit the file .anmrrc by hand! INFORMATION: The KeyError is: 'r2scan-3c'
and the reference shielding is set to zero.
Inspection of censo_nmr_ref.json shows that indeed there are no ORCA values calculated with r2scan-3c for geometry optimisation for this combination of functional and basis set for the shielding calculation listed, only turbomole.
One can work around this easily either by using a different routine for the optimisation which has appropriate shieldings in the json file (b97-3c, pbeh-3c , or tpss ) or by adding the shielding constants for TMS calculated with r2scan-3c/pbe0/def2-TZVP to the json file.
Manually geometry optimising TMS using r2scan-3c and calculating the shieldings at pbe0/def2-TZVP in ORCA, I get ~189.03 and 31.59 ppm for carbon and proton in chcl3