MOLPRO

27 THE MRCC PROGRAM OF M. KALLAY (MRCC) 196
27 The MRCC program of M. Kallay (MRCC)
An interface exists to use the MRCC program of M. Kallay and J. Gauss within Molpro.
The license and source code of the MRCC program must be obtained from Mihaly Kallay
http://www.mrcc.hu/. Currently, only single reference methods with RHF reference
functions are supported. Perturbative methods and CCn methods are only available for closedshell.
Furthermore, only serial execution is supported under MOLPRO, i.e. the mpp version
cannot be used.
27.1 Installing MRCC
A file mrcc.tar.gz will be provided by by M. Kallay. This file should be copied into directory
MRCC under the main MOLPRO directory. In this directory, a GNUmakefile exists, and
typing ”make” will compile the MRCC program and link the MRCC executables into the MOLPRO
bin directory which from here are automatically called by MOLPRO. Orbitals and other input
information are communicated via external files, transparent to the user. Once the program is
installed, please run ”make mrcctest” in testjobs directory.
27.2 Running MRCC
The MRCC program is invoked by the command
MRCC,options
directives
The available options summarized in Table 11. For a detailed description please refer to the
MRCC manual of M. Kallay (file ”manual” the mrcc directory)
In MOLPRO the method to be used can be given as a string (option METHOD=string). The available
methods and the corresponding MRCC input parameters (see MRCC manual) as specified
in Table 12.
Directives are usually not necessary, but the CORE, OCC, ORBITAL, MAXIT, directives work
as in the MOLPRO CCSD program. In addition, the number of states can be given on a STATE
directive and this has the same meaning as the EOM NSTATES option.