Sample directories: adf/Epr_Ge2+ and adf/Epr_H2+
The NMR/EPR program gives functionality that partially overlaps and partially differs from the ESR keyword inside ADF. Please check the ADF and Property Programs User's Guides for details.
In this example a scalar relativistic Pauli calculation is performed (ZORA is not implemented in this program).
The preparatory ADF calculation can run parallel, the EPR module should run serial. The ADF calculation should not use symmetry. It uses a high numerical integration accuracy. The revised PBE functional is invoked. The implementation allows spin-unrestricted high-spin inputs and as does the ESR implementation within ADF itself.
The H2+ example is very similar and in fact a but simpler, so it will not be discussed separately here.
$ADFBIN/adf << eor TITLE Ge2+, scf SYMMETRY NOSYM UNRESTRICTED CHARGE +1 3 ATOMS Cart 1 Ge 0.0000 0.0000 -1.2344 2 Ge 0.0000 0.0000 1.2344 END INTEGRATION 6.0 FRAGMENTS Ge t21.Ge END COREPOTENTIALS t12.rel & Ge 1 END XC GGA revPBE END RELATIVISTIC Scalar Pauli END INPUT eor
The EPR calculation itself then has a fairly simple input. It uses the TAPE21 file generated by ADF. The full EPR G-tensor is printed, including an extensive analysis for the contribution of different terms.
The input line
NUCLEI NONE
implies that no NMR calculation is requested.
$ADFBIN/epr -n1 << eor
CLGEPR
EPRGT
SUBEND
NUCLEI NONE
OUTPUT
EPRSIZE LARGE
SUBEND
END
END INPUT
eor
