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 AToms (NUCL) Ghosts (GHOST) CalcVirtDia (CALCV) NoParamagneticShielding (NOPARA) Output (OUTP) MixOccupations / NoMixOccupations (MIXOCC / NOMIXOCC) 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).
NUCLEI
