# Bond tables

The bond tables in this folder have been created with the helper script
in utils/Python.

## Howto use the scripts

Make and make install from the source code. Then go to a folder wherein
we may place the temporary files (BondFragment*, <prefix>, and computation/).

Then, with a working kubernetes deployment of JobMarket at <server> and
<port> call:
```
./generate_bondtable.sh -H <server> -p <port> -o bondtable_CLHF_6-31G.dat -b "6-31G"
```
Choose a different bond table file name.

NOTE: Best practice is to encode parameters such as theory and basis set into
the filename for later reference.

## Present tables

The default **bondtable.dat** uses Closed-Shell Hartree-Fock at the theory
level and 6-31G at the basis set.