Collection of bash scripts for use with quantum chemistry programs and SLURM based compute systems. Most of the scripts are for use with Gaussian but some simple scripts for ORCA have also been included.
updated the script writer to use a more inteligent heredoc (uses quotes to prevent parameter expansion)
updated restart to detect whhether a TD or TDA calculation is being submitted and disable restart if it is
errors of the type '>>>>>>>>>> Convergence criterion not met.' are not detected and the error is not noticed unless you go looking for it. Gaussian continues without error when this happens.