SCM: ADF Property Programs

OUTPUT

The subkey OUTPUT is a block type subkey. Possible arguments are (abbreviations in brackets)

Output
   Size
   EprSize
   MSuscSize
   Criteria (CRIT)
   Format
   PrincipalAxisRep (PRINCIP)
   AntisymmetricTensors (ANTISY)
   PrintMat (PrintM)
   SumUpOccVir (SUMUP)
   RelativisticShielding (RELATIVIST)
SubEnd

Many of those are not necessary for most cases. All of the keywords in detail:

Size
regulates the amount of information about the NMR shielding that is printed (and sometimes calculated).
Possible arguments are (abbreviations in brackets):

 MINIMAL (MIN)
 SMALL (SMAL)
 LARGE (LARG)
 DEBUG
 BIGDEBUG (BIGDEB)

Default is "small".
If MIN is specified, then only the isotropic shielding constant and its contributions as well as the total shielding tensor are printed for the different nuclei.
For SMALL, the default, also the dia- and paramagnetic shielding tensors are shown in the output.
If LARGE is specified, then the different contributions to the paramagnetic shielding tensor are printed according to our GIAO formulation. Furthermore, the dia- and paramagnetic shieldings are analyzed with respect to the occupied and virtual orbitals of the (unperturbed) molecule. With other words, the different matrix elements of these shielding tensors are printed.
Finally, DEBUG and BIGDEBUG invokes the calculation and output of various test parameters etc. that are of interest for debugging only, and can be ignored otherwise (see the code for details).
EprSize and MSuscSize
completely analogous to Size for EPR g-tensors, respectively.
Default: same as "Size", if EPR is input specified (the keys are obsolete otherwise).
Crit
The argument is a real number PSMAL. Only those matrix elements M of the paramagnetic shielding are printed for which the absolute of M is greater then [psmal times the isotropic shielding] at this nucleus.
E.g.,

 CRIT 0.1

prints only matrix elements if they are at least 10% of the isotropic shielding in magnitude.
Default: psmal=0.00001.
The keyword is not relevant if the SIZE is specified as "MINIMAL" or "SMALL". It is ignored in this case.
Format
This keyword refers to the format that is used for some of the output - d format or f format. Possible arguments are F (the default) or D. The f format is easier to read and thus the default. The D format gives a few more digits, and might sometimes be useful for this reason.
PrincipalAxisRep
The total shielding tensor is being symmetrized and transformed into its principal axis representation. The given keyword regulates the step. It has the two possible arguments PRINT (default) and NOPRINT. NOPRINT suppresses the diagonalization.
AntisymmetricTensors
This key allows the printing of the antisymmetric part of the total shielding tensor. The antisymmetric part is usually not accessible for experiment. Thus, the default is the argument NOPRINT. The other recognized argument is PRINT.
PrintMat
This keyword invokes the printing of the respective matrices. Arguments: (any of) B1 SF COEF. The default is no printing.

B1 refers to the first order B coefficients of the frozen core approximation. It is irrelevant in all-electron calculations.
COEF refers to the first order coefficients of the magnetic wave functions, i.e., the S-matrix (occupied-occupied) and the U-matrix (occupied-virtual).
SF finally means the constituing matrices of the U coefficients: the first order S-matrix (occupied-virtual) and the first order F-matrix (occupied-virtual). This keyword is probably of interest for debugging only.

SumUpOccVir
invokes the additional output of the occ-vir matrix elements, summed up per occupied MO over all the virtuals. This is only relevant for "Large" Ouput, and ignored otherwise. Default: turned off. No arguments are required. This keyword is sometimes quite useful since it gives a quick overview as to which occupied orbitals have a significant contribution to the paramagnetic shielding. Also, it doesn't cost any CPU time, and not much space in the output file.
RelativisticShielding
Print key for the output of the direct (scalar) relativistic shielding contributions. The arguments are PRINT, the default for relativistic calculations, and NOPRINT, which is, obviously, the default for non-relativistic calculations.

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