Q-Chem supports a customizable archive file which permits the saving of
various data from the calculation. The contents of the archive is controlled
via data keywords specified in the $schema section of the input file. The
format of the schema is in YAML and currently the level of indentation must be
exactly 2 spaces.
The following data keywords are valid within the $schema section:
| ApproxHessian | ContractionCoefficients | Coordinates |
| DensityMatrix | Energy | FockMatrix |
| Gradient | NAlpha | NBeta |
| Nuclei | OrbitalCoefficients | OrbitalEnergies |
| OrthonormalizationMatrix | OverlapMatrix | PrimitiveExponents |
| PrimitivesPerShell | ShellCoordinates | ShellToAtomMap |
| ShellTypes | SpContractionCoefficients | TotalCharge |
Data can be nested allowing, for example, not just the final MO coefficients to be printed, but those for each cycle of the SCF as well. The following container levels are available and are used to control this level of nesting:
| BasisSet | GeomOpt | GeomOptStep |
| SCF | SCFStep | Structure |
The archive is written to $QCSCRATCH/savename/qch5_archive.h5 and the contents can be accessed using standard HDF5 tools.
Example 2.2 Sample input showing a custom schema specification for the archive file in the $schema section. In the first job the SCF data have been nested which requests the MO coefficients to be printed on each cycle. In the second job, basis set data similar to those in the formatted checkpoint file have been requested.
$molecule
0 1
C 0.00000 -0.00000 -0.68020
C -0.00000 0.00000 0.68020
H -0.00000 -0.89374 -1.19620
H 0.00000 0.89374 -1.19620
H -0.00000 -0.89374 1.19620
H 0.00000 0.89374 1.19620
$end
$rem
JOBTYPE opt
METHOD hf
BASIS sto-3g
$end
$schema
GeomOpt
GeomOptStep
SCF
Energy
OrbitalCoefficients
$end
@@@
$molecule
read
$end
$rem
METHOD hf
BASIS sto-3g
$end
$schema
SCF
Energy
FockMatrix
DensityMatrix
OrbitalCoefficients
BasisSet
ShellTypes
ShellToAtomMap
ShellCoordinates
PrimitivesPerShell
PrimitiveExponents
ContractionCoefficients
SpContractionCoefficients
$end