$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