Input description

The calculation of the NMR shielding tensor(s), ESR (EPR) g-tensor is invoked with a block type key:

CLGEPR

If this block key is not present, the program will attempt to read the input from the block key:

NMRSHIELDING

Thus, you just put the lines

CLGEPR
END

into the input to start the calculation of the shieldings with some default settings that are described below. Note that the word "shielding" refers in the following generally to (any of) NMR shielding, ESR (EPR) g-tensor. Cases where this statement is not true should be recognizable from the context.

The available subkeys are (abbreviations in brackets)

CLGEPR
   Nuclei (NUCL) NUCOPTIONS
   Ghosts    (GHOST)
   CalcVirtDia (CALCV)
   NoParamagneticShielding (NOPARA)
   Output    (OUTP)
   MixOccupations / NoMixOccupations (MIXOCC / NOMIXOCC)
   MagnSusceptibility (MAGNSUSC)
   EprGTensor (EPRGT)
End

"Output", "Ghosts", and "EprGTensor" are block type subkeys. "Output" and "EprGTensor" have a number of possible arguments of their own, see below. A disabled subkey is "Tape". An undocumented subkey is "TestIt" (used occasionally for debugging).