Eprint
The key EPRINT is an extended version of the (no)print key, employed for print switches that require more specification than just off or on.
Contrary to what is the case for the keys print and noprint, the key EPRINT must occur only once in the input file; any subsequent occurrences are incorrect and ignored or lead to abort.
EPRINT
subkey
subkey
...
end
subkey
A subkey-type structure: it consists of a keyword followed by data, so that it functions as a simple (sub)key, or it is a keyword followed by a data block which must then end with the word subend.
The subkeys used in the eprint data block are called Eprint keys. A complete list of them is given below. All available eprint keys are discussed in the schemes below. The enclosing records eprint and end are omitted in these schemes.
| EPRINT subkeys | Subject |
| AtomPop | Mulliken population analysis on a per-atom basis |
| BASPop | Mulliken population analysis on a per-bas-function basis |
| Eigval | One-electron orbital energies |
| Fit | Fit functions and fit coefficients |
| Frag | Building of the molecule from fragments. |
| FragPop | Mulliken population analysis on a per fragment basis |
| Freq | Intermediate results in the computation of frequencies (see debug: freq). |
| GeoStep | Geometry updates (Optimization, Transition State, ...) |
| NumInt | Numerical Integration |
| OrbPop | (Mulliken type) population analysis for individual MOs, both on a per-SFO basis and on a per-bas function basis. In a SpinOrbit calculation no SFO-type analysis is available (not yet implemented). |
| OrbPopER | Energy Range (ER) in hartree units for the OrbPop subkey |
| Repeat | repetition of output in Geometry iterations (SCF, optimization, ...) |
| SCF | Self Consistent Field procedure |
| SFO | Information related to the Symmetrized Fragment Orbitals and the analysis (populations and MO coefficients) in this representation. |
| TF | Transition Field method for the evaluation and analysis of certain bonding energy terms. |
| Table IV. List of eprint subkeys. | |
