 |
|
|
$CIMINP group (required when CIMTYP is not
NONE)
This group controls a CIM calculation of the type
specified by CIMTYP in $CONTRL. The $CIMINP input
variables can be divided into a few categories:
*** The variable required by all CIM runs ***
SUBMTD = assigns the default method for each CIM subsystem.
In single-level CIM calculations, SUBMTD applies
to all CIM subsystems and no further information
about quantum-chemistry methods used in subsystem
calculations is needed. In order to run a
multi-level CIM calculation (CIMTYP=SECIM or
GSECIM only), information about subsystems treated
with methods other than SUBMTD must be provided in
$CIMATM (CIMTYP=SECIM) or $CIMFRG (CIMTYP=GSECIM).
The allowed values of SUBMTD are:
= NONE or HF means no post-HF calculation will be
performed. In this case, information about methods
used in subsystem calculations must be provided in
$CIMATM (CIMTYP=SECIM) or $CIMFRG (CIMTYP=GSECIM)
and at least one atom in $CIMATM or at least one
group of atoms in $CIMFRG must be treated by the
allowed post-HF approach.
= MP2 means an MP2 subsystem calculation (SCFTYP=RHF
only).
= CCD means a CCD subsystem calculation (SCFTYP=RHF
only).
= CCSD means a CCSD subsystem calculation.
= CCSD(T) means a CCSD(T) subsystem calculation
(SCFTYP=RHF only).
= CR-CCL means a CR-CC(2,3) subsystem calculation.
Note: There is no default for SUBMTD; the user must specify
one of the above values.
The remaining $CIMINP input variables are optional.
*** the details of CIM subsystem design ***
ZETA = threshold for assigning environment orbitals to
central occupied LMOs in the SECIM/GSECIM
algorithm (CIMTYP=SECIM or GSECIM only).
Default=0.003.
ZETA1 = threshold for assigning primary environment
orbitals to central occupied LMOs in the DECIM
algorithm (CIMTYP=DECIM only). Default=0.01.
ZETA2 = threshold for assigning secondary environment
orbitals to irreducible central domains in the
DECIM algorithm (CIMTYP=DECIM only). Default=0.05.
ATMMLK = the Mulliken population cutoff for assigning
central LMO(s) to each non-hydrogen atom and its
adjacent hydrogen atom(s) (the SECIM case) or
to the user-specified set of two or more
non-hydrogen atoms and hydrogen atoms bounded to
those atoms provided in $CIMFRG (the GSECIM case)
in initial steps of the SECIM/GSECIM algorithm.
The same parameter is also used to assign AO
domains to occupied LMOs of extended subsystems
within the SECIM/GSECIM methodology (CIMTYP=SECIM
or GSECIM only). Default=0.15.
BUFDST = cutoff distance (in Angstrom) for buffer atoms
included in extended subsystems. Default=4.0.
MRGSUB = determine whether or not to incorporate smaller
subsystems into larger ones if the former are
completely embedded in the latter.
= 0 do not incorporate smaller subsystems into
larger ones, i.e., retain all subsystems
resulting from the initial steps of the CIM
algorithms without eliminating redundancies.
= 1 incorporate smaller subsystems into larger ones
if the methods used for smaller subsystems and
larger ones that contain them are identical or
if the method used for a given smaller
subsystem is a lower-level approach compared to
the method used for the larger subsystem that
contains it. Otherwise, i.e., if the method
used for a given smaller subsystem is a
higher-level approach compared to the method
used for the larger subsystem, retain the
smaller subsystem and the method used for it
without embedding it into the larger one. The
ordering of theory levels from low to high
level is MP2generated on 7/7/2017