Dear developers and users of NWChem,
I am facing the problem that a CCSD(t) geometry optimization fails after the first CCSD iterations with the error code:
6DTS error 3
The last lines in the output are:
MICROCYCLE DIIS UPDATE: 24 3
25 0.0000527732330 -1.9869636722094 639.6 657.0
26 0.0000386169382 -1.9869632337840 637.3 655.4
27 0.0000330031912 -1.9869632014201 636.5 654.2
MICROCYCLE DIIS UPDATE: 27 3
28 0.0000282201916 -1.9869629383633 641.3 660.0
29 0.0000193693399 -1.9869639090589 639.3 657.6
30 0.0000163559916 -1.9869645606244 635.2 654.2
MICROCYCLE DIIS UPDATE: 30 3
31 0.0000145597846 -1.9869659782822 637.6 656.5
32 0.0000107215527 -1.9869657806987 636.8 655.3
33 0.0000092126988 -1.9869657187493 637.0 656.0
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -1.986965718749265
CCSD total energy / hartree = -1079.212864264063228
Singles contributions
45a (alpha) --- 42a (alpha) -0.1301657620
45a (beta ) --- 42a (beta ) -0.1792526273
Doubles contributions
CCSD(T)
Using plain CCSD(T) code
Using sliced CCSD(T) code
6DTS error 3
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current input line :
0:
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For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
6DTS error 3
So far I have not found anything about the 6DTS error.
What does this error mean and how can I fix it ?
Thank you in advance!
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