| 6:52:31 PM PDT - Thu, Jun 21st 2018 |
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Unstable CCSD iterations
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The test run in the previous comment actually went to the CCSD iterations part (each iteration takes about 1 hour wall time) but the iterations seem unstable. Please see below:
Quote:username t2 file handle = -995
CCSD iterations
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Iter Residuum Correlation Cpu Wall V2*C2
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1 0.3745619466040 -1.0830661992146 1975.7 3034.0 759.3
2 0.3338130779425 -1.0377329617715 1992.9 3058.0 760.8
3 7.2614902105214 -1.0607684520852 1991.8 3049.5 762.0
4 60.1400573985661 -1.0597624893767 1986.2 3038.5 759.7
51384.5956104600380 -1.0695691959406 1993.2 3050.9 765.8
MICROCYCLE DIIS UPDATE: 5 5
The geometry of this calculation was optimized from ccsd(t)/aug-cc-pvTZ basis set so this error should not be from a bad geometry.
Thank you!
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