Zongtang
Here is the input that will give you a converged SCF by first using the DIIS convergence out of the DFT module
echo
start mno4h.1ap.cs.ccsdt.ad
permanent_dir /home/****
memory stack 1000 mb heap 200 mb global 2100 mb noverify
title "hmno4.ccsdt.ad CCSD(T)/aug-cc-pVTZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0
geometry
symmetry c1
MN -0.080460 0.007636 0.000000
O 1.665752 0.086143 0.000000
H 2.077332 -0.793971 0.000000
O -0.557994 -0.749674 1.277449
O -0.557994 1.488591 0.000000
O -0.557994 -0.749674 -1.277449
end
basis spherical
H library aug-cc-pVDZ
O library aug-cc-pVDZ
# cc-pVDZ-PP
Mn s
2080.37 0.000159
304.649 0.000994
22.2505 0.051511
7.56933 -0.393048
1.56197 0.740590
0.654311 0.457874
0.107776 0.016591
0.039409 -0.002586
Mn s
2080.37 -0.000038
304.649 -0.000277
22.2505 -0.012210
7.56933 0.101296
1.56197 -0.238569
0.654311 -0.258056
0.107776 0.577934
0.039409 0.565458
Mn s
2080.37 0.000099
304.649 0.000494
22.2505 0.030238
7.56933 -0.242022
1.56197 0.945993
0.654311 -0.407703
0.107776 -1.658454
0.039409 1.634148
Mn s
0.039409 1.0
Mn p
54.1365 0.003585
11.5345 -0.068823
2.91993 0.345476
1.31207 0.506638
0.565154 0.262497
0.153142 0.021029
0.048714 -0.002835
Mn p
54.1365 -0.000772
11.5345 0.016640
2.91993 -0.096406
1.31207 -0.166698
0.565154 -0.014675
0.153142 0.545351
0.048714 0.564209
Mn p
54.1365 -0.000978
11.5345 0.021319
2.91993 -0.121381
1.31207 -0.222495
0.565154 -0.016634
0.153142 0.799219
0.048714 0.296449
Mn p
0.048714 1.0
Mn d
34.4465 0.021926
10.7969 0.112236
3.83655 0.293563
1.39838 0.427063
0.476480 0.377381
0.138120 0.145135
Mn d
34.4465 -0.022540
10.7969 -0.118668
3.83655 -0.309567
1.39838 -0.302288
0.476480 0.306841
0.138120 0.714822
Mn d
0.138120 1.0
Mn f
1.3394 1.0
# aug-cc-pVDZ-PP
Mn s
0.0144 1.0
Mn p
0.0155 1.0
Mn d
0.0400 1.0
Mn f
0.3976 1.0
end
ecp
Mn nelec 10
Mn S
2 19.77859586351460 208.36277759981999
2 8.36429231183498 40.67136312517160
Mn P
2 19.75517256031370 42.82221279051267
2 19.58138625787880 74.14325787868533
2 8.09003570055466 8.57859438555583
2 8.31459920850757 20.38995721451193
Mn D
2 24.19571159002280 -9.37867882820444
2 24.53647306721080 -14.14683917959722
2 7.95149778468298 -0.29670061844163
2 7.93161326885935 -0.44295145020000
Mn F
2 12.19160291115040 -2.56699301425514
2 14.77200557195830 -5.28909520512491
end
dft
xc hfexch
convergence energy 1d-10
tolerances acccoul 12
vectors input atomic output dft.mos
maxiter 45
end
set quickguess t
task dft ignore
scf
tol2e 1d-12
vectors input dft.mos output hf.mos
end
ccsd
maxiter 60
thresh 1e-6
freeze atomic
end
task ccsd(t)
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