Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers. They have been tested using version 2.0-beta. These scripts are clearly indebted to the scripts provided by the CFour developers. http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.ScriptsForDoingVPT2CalculationsByFiniteDifferencesInParallel
I provided a ZMAT file similar to the one found at the above link. The main differenece that it performs analytic frequencies, not finite difference. The scripts should be run in order:
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run-cfour-1.script: submits a job to queue that will perform an analytic frequency calculation and will provide ZMAT files containing displaced geometries for higher order derivative calculations. If run correctly you should have 3N-6 new ZMAT files (N is the number of atoms).
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run-cfour-2.script: submits 3N-6 independent jobs to queue, creates one directory submits one job for each displaced geometry created by the first script
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run-cfour-3.script: collects all the data and performs final calculations. This is not submitted to queue and puts data into a directory called "final"
Bunn, H.; Soliday, R. M.; Sumner, I.; Raston, P. L. “Far-infrared spectroscopic characterization of anti-vinyl alcohol” The Astrophysical Journal, 2017, 847, 67-72. doi:10.3847/1538-4357/aa8870
