CPHF does not converge


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Forum Vet
Dongbo
Here is how I modified your input file.
Adding the line set cphf:maxsub 45 fixed the CPHF convergence problem

echo

title "MP2_Geom + DFT Energy Decomposition Analysis + Aug-CC-pVTZ"

permanent_dir .
scratch_dir .

geometry
N 0.00001 0.00242 2.59999
Li -0.00005 0.02381 0.56446
H 0.00003 0.93405 3.00111
H 0.81285 -0.47367 2.97626
H -0.81281 -0.47366 2.97633
C -0.00002 0.00064 -1.42226
H -0.87520 0.50069 -1.85411
H 0.87516 0.50074 -1.85407
H 0.00002 -1.01502 -1.83572
end

basis spherical
  * library aug-cc-pvtz
end

scf
 rhf
 singlet
 noprint  "Final vectors analysis"
 maxiter 500
 thresh 5.0E-07
 tol2e 1e-12
 direct
end

driver
 maxiter 80
 eprec 1e-7
end

set tng:fivept t
set tng:delta 0.03

mp2
 freeze atomic
 noprint
end

set cphf:maxsub 45

task mp2 optimize