I attached the input, is there something wrong in input for TCE?
The input is
echo
start mo3o9.2.1-butanol.complex.ccsdt.ad.1
permanent_dir /***/***/***
memory stack 1400 mb heap 200 mb global 5400 mb noverify
title "mo3o9.2.1-butanol CCSD(T)/aug-cc-pVDZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0
geometry
MO -0.802370 -1.738459 1.555090
MO -2.541395 -0.551759 -1.178296
MO 0.951724 0.121925 -1.023389
O -0.557496 -3.362931 1.979747
O -0.982939 -0.855387 3.000000
O -2.324056 -1.576357 0.392038
O 0.631711 -1.131656 0.549941
O -3.264883 0.954993 -0.819329
O -3.489093 -1.347071 -2.335903
O 1.971362 -0.765834 -2.035464
O -0.790121 -0.264029 -1.769960
O 1.241220 1.748985 -1.432570
O 2.550832 0.514215 0.491306
H 2.694536 -0.281418 1.030107
C 3.798448 1.258902 0.275815
H 3.486959 2.143605 -0.279818
H 4.152005 1.562882 1.266547
C 4.849222 0.457101 -0.482208
H 5.694721 1.136119 -0.654486
H 4.457456 0.186550 -1.468308
C -0.340949 2.135280 1.793503
C -0.138749 3.602669 1.423384
H 0.588408 1.687066 2.148675
H -1.095913 2.016641 2.578199
H 0.294292 4.102907 2.300043
H 0.599969 3.669617 0.616696
O -0.742189 1.322960 0.651054
H -1.525963 1.735999 0.246872
C 5.344338 -0.798266 0.253307
H 4.512797 -1.500433 0.400808
H 5.707286 -0.520087 1.252020
C -1.428529 4.332205 1.014848
H -1.877868 3.850492 0.136341
H -2.164648 4.249174 1.824870
C 6.460092 -1.523019 -0.513704
H 7.328446 -0.870210 -0.655117
H 6.794337 -2.414566 0.025126
H 6.113628 -1.839313 -1.502965
C -1.188895 5.813294 0.687507
H -2.120904 6.310635 0.401852
H -0.775295 6.346562 1.550928
H -0.483152 5.923975 -0.142964
end
basis spherical
H library aug-cc-pVDZ
C library aug-cc-pVDZ
O library aug-cc-pVDZ
Mo library aug-cc-pVDZ-PP
ecp
- ECP28MDF
Mo nelec 28
Mo S
2 10.097000 180.076853
2 4.375670 24.715920
Mo P
2 9.126564 41.227678
2 8.863223 82.452670
2 4.044948 6.345092
2 3.866657 12.458423
Mo D
2 7.535754 19.308744
2 7.278976 28.977674
2 2.763205 3.189516
2 2.772085 4.700169
Mo F
2 6.306633 -7.178888
2 6.356448 -9.745978
end
scf
rhf
singlet
maxiter 100
thresh 1.0e-8
tol2e 1.0e-8
end
tce
freeze core 31
tilesize 18
2eorb
2emet 13
split 2
diis 5
ccsd(t)
maxiter 60
thresh 1e-6
lshift 0.3
end
task tce energy
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