Compatibility and features

The stand-alone EPR/NMR program is compatible with ADF 2000, and the more recent versions. For ADF 2000 (or more recent) only a TAPE21 from a self-consistent ADF calculation is required on input. The program will also accept TAPE10, which will make the calculation somewhat faster. In either case, the SCF calculation, used to create TAPE21, must be done with the 'SYMMETRY NOSYM' keyword.

Important (ADF2004.01 or later): use SAVE TAPE10 in the ADF calculation for special exchange-correlation potentials like SIC or SAOP, since the EPR/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 EPR program.

The program supports calculations of NMR shielding tensors of closed-shell molecules, and EPR g-tensors of open shell molecules. Low-spin and high-spin EPR g-tensors can be calculated. Both non-relativistic and scalar Pauli Hamiltonians are supported. Spin-orbit and ZORA are not supported. A detailed breakdown of the orbital contributions can be provided on output.

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