Dear NWChem users and developers,
I encountered a problem with EOM-CCSD calculation. It converges to a zero excitation energy. Part of the output is:
Iteration 65
0.0000135820372 0.1526878036734 4.15485 25.8 26.6
Iteration 66
0.0000085819170 0.1526875872261 4.15484 27.1 27.9
Iteration 67
0.4469312094932 0.1273451531015 3.46524 27.8 28.6
Iteration 68
0.1396660064327 0.0206140009003 0.56094 28.9 29.7
Iteration 69
0.0826796488550 0.0045396039865 0.12353 25.3 26.1
Iteration 70
0.0321419413973 0.0011070725423 0.03012 26.8 27.6
Iteration 71
0.0157338758257 0.0002114210748 0.00575 28.1 28.9
Iteration 72
0.0054064264462 0.0000571089965 0.00155 28.7 29.6
Iteration 73
0.0016871976737 0.0000273435905 0.00074 25.3 26.1
Iteration 74
0.0013253745399 0.0000115606150 0.00031 26.8 27.7
Iteration 75
0.0005923666746 0.0000015037397 0.00004 27.7 28.6
Iteration 76
0.0002121482222 0.0000003632998 0.00001 29.1 29.9
Iteration 77
0.0001130179663 0.0000003071590 0.00001 25.7 26.6
Iteration 78
0.0000426245732 0.0000002084082 0.00001 27.0 27.9
Iteration 79
0.0000206317196 0.0000001147986 0.00000 27.4 28.2
Iteration 80
0.0000072627735 0.0000000563482 0.00000 29.4 30.3
Iteration 81
0.0000032597905 0.0000000327591 0.00000 24.9 25.8
Iteration 82
0.0000021872900 0.0000000187070 0.00000 26.9 27.7
Iteration 83
0.0000010843757 0.0000000051556 0.00000 28.2 29.0
Iteration 84
0.0000004116708 0.0000000011695 0.00000 29.0 29.9
EOMCCSD root nr. 1
The input is:
(geometry specification)
SCF
THRESH 1.0e-10
TOL2E 1.0e-10
SINGLET
RHF
END
tce
scf
creomsd(t)
freeze atomic
nroots 1
tilesize 20
THRESH 1.0d-6
2eorb
2emet 13
eomsol 2
end
TASK TCE ENERGY
Any ideas?
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