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.

When parallel execution is requested, OpenMP is used.

Methods and capabilities

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

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