$CIMATM group                                                                   
                    (optional for CIMTYP=SECIM in $CONTRL;                      
               relevant to multi-level SECIM calculations)                      
                                                                                
    In free format, provide an array of the comma or dash                       
separated integers labeling the atoms, followed, in each                        
row of the array, by the name of the method to be applied                       
to the group of atoms listed in that row. A method must be                      
supplied for each group of atoms in $CIMATM. The hydrogen                       
atoms do not have to be specified, since each hydrogen atom                     
is assigned to the nearest non-hydrogen atom, although                          
there may be cases where listing hydrogens is useful if                         
there is ambiguity in assigning hydrogens to non-hydrogen                       
atoms. No atom can be listed more than once. Atoms that are                     
not represented in $CIMATM are treated with the method                          
defined by SUBMTD in $CIMINP. For example,                                      
                                                                                
 $CIMATM                                                                        
 1-4,11,12 CR-CCL                                                               
 9,10 CCSD                                                                      
 $END                                                                           
                                                                                
implies that atoms 1-4, 11, and 12 (and adjacent hydrogens,                     
if any) will be treated by CR-CC(2,3) and atoms 9 and 10                        
(and adjacent hydrogens, if any) by CCSD. The remaining                         
atoms will be treated by the method defined by SUBMTD in                        
$CIMINP.                                                                        
                                                                                
==========================================================                      
                                                                                
$CIMFRG group                                                                   
                  (required when CIMTYP=GSECIM in $CONTRL;                      
  relevant to single- and multi-level GSECIM calculations)                      
                                                                                
    In free-format, provide an array of the comma or dash                       
separated integers labeling the atoms. Integers in each                         
row, which must be listed in parentheses, represent the                         
user-specified group of atoms that are used to identify                         
central occupied LMOs in the initial steps of the GSECIM                        
subsystem design. When generating subsystems, the atoms                         
specified in a given row will always be kept together.                          
Optionally, one can provide the name of the method to be                        
applied to the group of atoms listed in a given row. The                        
hydrogen atoms do not have to be included, since each                           
hydrogen atom is assigned to the nearest non-hydrogen atom,                     
although there may be cases where listing hydrogens is                          
useful if there is ambiguity in assigning hydrogens to non-                     
hydrogen atoms. The subsystems involving atoms that are not                     
represented in $CIMFRG will be determined using the                             
standard SECIM algorithm and treated with the method                            
defined by SUBMTD in $CIMINP. For example,                                      
                                                                                
 $CIMFRG                                                                        
 1 (3-4,6) CR-CCL                                                               
 2 (1-2,11) CCSD                                                                
 3 (14,34,50)                                                                   
 4 (16,18,54)                                                                   
 5 (21-22,26,30)                                                                
 6 (37-38,42,46)                                                                
 $END                                                                           
                                                                                
implies that atoms 3, 4, and 6 (and adjacent hydrogens, if                      
any) will be used to identify central LMOs that define the                      
1st subsystem in the initial steps of the GSECIM algorithm,                     
which will be treated by CR-CC(2,3). Similarly, atoms 1, 2,                     
and 11 (and adjacent hydrogens, if any) will be used to                         
identify central LMOs that define the 2nd subsystem in the                      
initial steps of the GSECIM algorithm, which will be                            
treated by CCSD, whereas atoms 14, 34, and 50 (and adjacent                     
hydrogens, if any) will be used to identify central LMOs                        
that define the 3rd subsystem in the initial steps of the                       
GSECIM algorithm which will be treated by the method                            
defined by SUBMTD in $CIMINP, etc. The remaining atoms will                     
be treated by the standard SECIM algorithm and the method                       
defined by SUBMTD in $CIMINP.                                                   
                                                                                
==========================================================                      

generated on 7/7/2017