Coupled Cluster
CCSD Input
CCSD
! CCSD sto3g
*xyz 0 1
O 0.000000000000 -0.143225816552 0.000000000000
H 1.638036840407 1.136548822547 -0.000000000000
H -1.638036840407 1.136548822547 -0.000000000000
CCSD(T)
! CCSD(T) sto3g
*xyz 0 1
O 0.000000000000 -0.143225816552 0.000000000000
H 1.638036840407 1.136548822547 -0.000000000000
H -1.638036840407 1.136548822547 -0.000000000000
FNO-CCSD
! FNO-CCSD sto3g
%cc
DF True
FC True
FC_No # No of frozen core orbital
fnothresh # Threshold for the virtual orb.
Nataux_thresh # Threshold for the NAF
DOADC2 # ADC(2) corrections
end
*xyz 0 1
O 0.000000000000 -0.143225816552 0.000000000000
H 1.638036840407 1.136548822547 -0.000000000000
H -1.638036840407 1.136548822547 -0.000000000000
FNO-CCSD(T)
! FNO-CCSD(T) sto3g
%cc
DF True
FC True
FC_No # No of frozen core orbital
fnothresh # Threshold for the virtual orb.
Nataux_thresh # Threshold for the NAF
DOADC2 # ADC(2) corrections
end
*xyz 0 1
O 0.000000000000 -0.143225816552 0.000000000000
H 1.638036840407 1.136548822547 -0.000000000000
H -1.638036840407 1.136548822547 -0.000000000000