MRCC

Overview

MRCC is a suite of ab initio quantum chemistry programs for high-accuracy electronic structure calculations designed and maintained by Mihály Kállay (TU Budapest). Its special feature, the use of automated programming tools enabled the development of tensor manipulation routines which are independent of the number of indices of the corresponding tensors, thus significantly simplifying the general implementation of quantum chemical methods. Applying the automated tools of the program several quantum chemistry models and techniques of high complexity have been implemented so far including arbitrary single-reference coupled-cluster (CC) and configuration interaction (CI) methods, multi-reference CC approaches, CC and CI energy derivatives and response functions, arbitrary perturbative CC approaches. Many features of the package are also available with relativistic Hamiltonians allowing for accurate calculations on heavy element systems. The developed cost-reduction techniques and local correlation approaches also enable high-precision calculations for medium-size and large molecules.

Usage

To use MRCC, load the mrcc module with the command

$ module load mrcc/2019

See here for more information about modules.

MRCC runs under the PBS batch queueing system using a job script similar to the following file mrccjobscript:

#!/bin/bash

#PBS -l walltime=10:00:00
#PBS -l mem=4GB
#PBS -l jobfs=100GB
#PBS -l wd

# Load module, always specify version number.
module load mrcc/2019

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

dmrcc > output

where the job expects to have provided an input file MINP and basis set file GENBAS. MRCC can be run in parallel using OpenMP in which case the environmental variable OMP NUM THREADS needs to be set to the number of cores you want to use.

To submit the job to PBS just run the following command:

$ qsub mrccjobscript

Licence

If results obtained with the Mrcc code are published, an appropriate citation would be:

"MRCC, a quantum chemical program suite written by M. Kallay, Z. Rolik, I. Ladjanszki, L. Szegedy, B. Ladoczki, J. Csontos, and B. Kornis. See also Z. Rolik, L. Szegedy, I. Ladjanszki, B. Ladoczki, and M. Kallay, J. Chem. Phys. 139, 094105 (2013), as well as: www.mrcc.hu."

In addition, credit must be given to the corresponding papers which describe the underlying methodological developments. The corresponding references are given in Sect. 6.

If Mrcc is used combined with other program systems, the users are also requested to include appropriate citations to those packages as required by their authors.