Ge⁺ and H₂⁺: ESR g-tensor (epr program)

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
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