Sample directories: adf/e_Epr_Ge2+ and adf/e_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 is run serially, without the use of symmetry, and a high numerical integration accuracy. The newly implemented revised PBE functional is invoked. The implementation allows spin-unrestricted high-spin inputs and goes beyond the ESR implementation within ADF itself, in this sense.
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
