Example: NMR Spin-spin coupling constants, hybrid PBE0: HF¶
A calculation of NMR nuclear spin-spin coupling constants (NSCCs) for the hybrid PBE0.
The hybrid PBE0 is chosen as exchange-correlation potential in the ADF calculation. The key ‘usespcode’ is required for consistency reasons of the PBE0 implementation in ADF and the kernel that is used in the ‘CPL’ program, that calculates NMR spin-spin coupling constants. Symmetry should be NOSYM. The basis sets used are specially optimized all-electron basis sets for NMR spin-spin coupling calculations (in the directory $ADFHOME/atomicdata/ZORA/jcpl), which have extra tight functions, compared to a default ADF basis set. The integration accuracy is extra high (Quality VeryGood).
$ADFBIN/adf <<eor UNITS length Angstrom angle Degree END :: experimental bond length ATOMS F 0.0000 0.0000 0.0000 H 0.0000 0.0000 0.9170 END BASIS Type ZORA/jcpl Core None END usespcode XC hybrid PBE0 END SYMMETRY nosym SCF converge 1.0e-8 1.0e-6 END BeckeGrid Quality verygood end scf converge 1e-8 1e-7 end end input eor
The first call to cpl is as follows:
$ADFBIN/cpl <<eor gga nmrcoupling dso pso scf convergence 1e-6 iterations 20 nuclei 1 2 end endinput eor
The key ‘gga’ is included to use the first-order GGA potential instead of the first-order VWN potential. The Hartree-Fock part of the kernel is included automatically if a hybrid potential is used in the ADF calculation.
The second CPL run also includes the spin-dipole (SD) term, through the SD subkey, which is much more time-consuming.