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$SUBCOR group
These groups specify the central and buffer regions
when SUBTYP=CARD or BUFTYP=CARD in $DANDC. $SUBSCF is used
for DC SCF and $SUBCOR is for DC-MP2/CC. If BUFTYP is not
CARD, only central region is specified by these groups.
They consist of free format integer numbers of which the
style is like this:
$SUBSCF
! SUBSYSTEM 1
1 3 -5 0
2 6 -8 0 0
! SUBSYSTEM 2
2 6 -9 11 0
1 3 4 10 12 -14 0 0
! SUBSYSTEM 3
...
$END
Lines starting with ! are comments neglected when reading.
First, atoms in the central region of subsystem 1 is
specified according to the (b) style of LBSUBS in $DANDC.
A single 0 separates the central and buffer region of the
same subsystem. Then, specify atoms in the buffer region of
subsystem 1. A double 0 separates subsystems. These are
iterated until all subsystems are specified.
In the above case, the subsystems are the followings:
Subsystem 1 central: 1,3,4,5
buffer : 2,6,7,8
Subsystem 2 central: 2,6,7,8,9,11
buffer : 1,3,4,10,12,13,14
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generated on 7/7/2017