Embedded Files
The Projector based embedding implementation works for all the non-relativistic method based on RHF reference. Rigourously tested only for FNO-IP-EOM-CCSD*
The Projector based embedding implementation works for all the non-relativistic method based on RHF reference. Rigourously tested only for FNO-IP-EOM-CCSD*
The necessary keywords for projector based embedding
The necessary keywords for projector based embedding
The projector based embedding calculation can be enabled by two keywords in %cc block
Pembed True
active_atoms 0,1,2
!remember counting of atoms starts from 0
An example input File where first water molecule is active
An example input File where first water molecule is active
! SS-FNO-IP-EOM-CCSD* aug-cc-pVDZ
%cc
Nroots 1
DoCore True
CoreHole 0
DoCVS True
CVSMIN 0
CVSMAX 1
incore 3
df true
active_atoms 0,1,2
Pembed True
fnothresh_ex 1e-5
end
*xyz 0 1
O 1.2361419 1.0137761 -0.0612424
H 0.5104418 0.8944555 0.5514190
H 1.9926927 1.1973129 0.4956931
O -0.9957202 0.0160415 1.2422556
H -1.4542703 -0.5669741 1.8472817
H -0.9377950 -0.4817912 0.4267562
O -0.2432343 -1.0198566 -1.1953808
H 0.4367536 -0.3759433 -0.9973297
H -0.5031835 -0.8251492 -2.0957959
*
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