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
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