Interface mrcc

Interface to MRCC program package (www.mrcc.hu, free for academic use) which is focused on coupled clusters calculation and includes a module allowing arbitrary-level CC calculations.

Version compatibility

The interafce had been updated to be compatible with the 2020 version of MRCC. Canonical methods supported by the interface have been tested, local CC calculations have been disabled until the interface is updated.

Parallelization

When parallel execution is requested, OpenMP is used.

Methods and capabilities

The interface implements following methods (specified by keyword 'method'):

hf - supports calculation of energy
mp2 - supports calculation of energy
ccsd - supports calculation of energy
ccsd(t) - supports calculation of energy

Keywords used

Keywords specific for this interface:

Other keywords used by this interface:

Examples

The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/mrcc/examples

#===============================================================================
# MRCC example 1: Interface configuration and CCSD(T) calculation
#===============================================================================

# Energy calculation, water molecule from cuby's database
job: energy
geometry: A24:water
charge: 0

# Use MRCC interface
interface: mrcc

# MRCC interface configuration
# Single entry needed - path to the binaries
mrcc_bin_dir: /home/rezac/bin/mrcc_standalone

# Calculation setup
method: CCSD(T)
basisset: STO-3G

# Print components of the energy
print: energy_decomposition

#===============================================================================
# MRCC example 2: Local natural orbitals CCSD(T) calculation
#===============================================================================

# Energy calculation, water molecule from cuby's database
job: energy
geometry: A24:water
charge: 0

# Use MRCC interface
interface: mrcc

# Calculation setup
method: CCSD(T)
basisset: aug-cc-pVDZ
auxiliary_basis_mp2: aug-cc-pVDZ
density_fitting: both
correlation_frozen_core: yes
scf_convergence: 8
density_convergence: 8
correlation_convergence: 8

# Local CC setup
mrcc_local_cc: lno 
# The following thresholds affect the accuracy, for details see
# http://dx.doi.org/10.1063/1.4819401
mrcc_lno_eps_o: 5
mrcc_lno_eps_v: 6
mrcc_lno_domrad: 10


# Print components of the energy
print: energy_decomposition