Introduction

The utility program NMR computes NMR chemical shifts. It has been developed in the Theoretical Chemistry group of the University of Calgary [5,7,11,12].

NMR requires an ASCII input file and a TAPE21 result file from an ADF calculation on the molecule to be analyzed. The ADF result file must be present with name TAPE21 in the directory where you execute NMR.

NMR calculations on systems computed by ADF with Spin Orbit relativistic effects included must have used NOSYM symmetry in the ADF calculation. NMR can also be combined with ADF ZORA calculations. The NMR program reads from TAPE21 the relativistic option that is used in the ADF calculation, and will use the same relativistic option in the NMR calculations.

A few sample runs are contained in the ADF distribution package. See the Examples document.

Important (ADF2004.01 or later): use SAVE TAPE10 in the ADF calculation for special exchange-correlation potentials like SIC or SAOP, since the NMR program does not know how to calculate SIC, SAOP, or other model potentials. On TAPE10 the SCF potential is written, which is read in by the NMR program.

Hartree-Fock and the hybrid potentials can not or should not be used in combination with NMR chemical shielding calculations.