@@ -0,0 +1,972 @@
+#!/usr/bin/env python%0A%0A%0Adef eprfile(charge, multiplicity, xyzfile):%0A    %22%22%22%0A    A default template for an EPR input file.%0A    %22%22%22%0A    return %22%22%22! uks pbe0 def2-tzvpp def2-tzvpp/jk ri rijk pmodel somf(1x) noautostart tightscf grid5%0A%0A%25pal%0A nprocs 1%0A end%0A%0A* xyzfile %7B0%7D %7B1%7D %7B2%7D.xyz *%0A%0A%25eprnmr%0A tol 1e-10%0A gtensor 1%0A ori centerofelcharge%0A printlevel 5%0A end%0A%0A%22%22%22.format(charge, multiplicity, xyzfile)%0A%0A%0Adef pbsfile(xyzfile):%0A    %22%22%22%0A    A default template for a PBS job file.%0A    %22%22%22%0A    return %22%22%22#!/bin/bash%0A%0A#PBS -N %7B0%7D%0A#PBS -q shared%0A#PBS -l nodes=1:ppn=1%0A#PBS -l walltime=144:00:00%0A#PBS -j oe%0A#PBS -l qos=low%0A#PBS -m abe%0A#PBS -M erb74@pitt.edu%0A%0Amodule purge%0Amodule load intel/2013.0%0Amodule load openmpi/1.6.5-intel12%0Amodule load orca/3.0.1%0A%0Acp $PBS_O_WORKDIR/%7B0%7D.inp $LOCAL%0Acp $PBS_O_WORKDIR/%7B0%7D.xyz $LOCAL%0Acd $LOCAL%0A%0Arun_on_exit() %7B%7B%0A    set -v%0A    cp $LOCAL/* $PBS_O_WORKDIR%0A%7D%7D%0A%0Atrap run_on_exit EXIT%0A%0A$(which orca) %7B0%7D.inp %3E& $PBS_O_WORKDIR/%7B0%7D.out%0A%22%22%22.format(xyzfile)%0A

Add starting file templates for PBS/Torque job submission, ORCA EPR calculation.