/tag/computational-chemistry
Chemistry and UVA HPC
Overview Many popular software packages for computational chemistry are available on Rivanna and Afton.
General considerations Most computational chemistry packages utilize MPI for parallel execution. Accordingly, the Slurm job scripts should contain the following two SBATCH directives:
#SBATCH -N <M> # request M nodes (replace with a number) #SBATCH –ntasks-per-node=<L> # request L MPI processes per node You should launch your program with srun as the MPI executor, for example for Quantum Espresso
srun pw.x -in mymol.in Please see the page of the particular package you wish to use for more details.
VASP Users
The Vienna Ab-Initio Simulation Package, is licensed by individual groups and we do not have a common installation.
ORCA and UVA HPC
Description ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
with specific emphasis on spectroscopic properties of open-shell molecules.
It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
and multireference correlated ab initio methods.
It can also treat environmental and relativistic effects.
Software Category: chem
For detailed information, visit the ORCA
website.
Available Versions The current installation of ORCA
incorporates the most popular packages. To find the available versions and learn how to load them, run:
module spider orca The output of the command shows the available ORCA
