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MRCC

Under Testing

This module is undergoing testing and may not fully work as expected. If you try it out, please let us know your experiences so we know if this module is ready for a full release.

Overview

MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations developed and maintained by the quantum chemistry research group at the Department of Physical Chemistry and Materials Science, TU Budapest. (Taken from the MRCC website)

Availability

Cluster Module/Version
BOSE mrcc/20230828
BGSC Not Available

Note: You can simply use module load mrcc to activate the most recently installed version of this software.

CFOUR Interface

CFOUR is another module available on the cluster and it contains a native interface for MRCC, which allows you to run MRCC-based calculations from a CFOUR-based job.

Steps:

  1. Load the CFOUR module 
    module load cfour/test-2.1-mrcc   # Temporary during testing

  2. Update your ZMAT file to reference MRCC by including the following directive:

    CC_PROG=MRCC

  3. Run CFOUR normally using an executable such as xcfour

Reference Links: Details from CFOUR | Details from MRCC

Sample Slurm Script

submit.sh
#!/bin/bash
# -- SLURM SETTINGS -- #
# [..] other settings here [..]

# The following settings are for the overall request to Slurm
#SBATCH --ntasks-per-node=32     # How many CPU cores do you want to request
#SBATCH --nodes=1                # How many nodes do you want to request

# -- SCRIPT COMMANDS -- #

# Load the needed modules
module load mrcc    # Load MRCC
mrcc

Real Example

Has your research group used MRCC in a project? Contact the HPC Team and we'd be glad to feature your work.

Citation

Please include the following citation in your papers to support continued development of MRCC.

M. Kállay, P. R. Nagy, D. Mester, Z. Rolik, G. Samu, J. Csontos, J. Csóka, P. B. Szabó, L. Gyevi-Nagy, B. Hégely, I. Ladjánszki, L. Szegedy, B. Ladóczki, K. Petrov, M. Farkas, P. D. Mezei, and Á. Ganyecz: The MRCC program system: Accurate quantum chemistry from water to proteins, J. Chem. Phys. 152, 074107 (2020).

Mrcc, a quantum chemical program suite written by M. Kállay, P. R. Nagy, D. Mester, L. Gyevi-Nagy, J. Csóka, P. B. Szabó, Z. Rolik, G. Samu, J. Csontos, B. Hégely, Á. Ganyecz, I. Ladjánszki, L. Szegedy, B. Ladóczki, K. Petrov, M. Farkas, P. D. Mezei, and R. A. Horváth. See www.mrcc.hu.

Resources