From NWChem
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| 10:00:16 PM PDT - Mon, May 13th 2013 |
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Dear Bert,
Thank you for your reply. I have tried the options you suggested but the problem still exist. I am using NWChem 6.1.1 (which should be the latest one). Here is the information for the DIIS lshift,
Correlation Information
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Calculation type : Coupled-cluster singles & doubles w/ perturbation
Perturbative correction : (T)
Max iterations : 500
Residual threshold : 0.10D-05
T(0) DIIS level shift : 0.20D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
L-threshold : 0.10D-05
EOM-threshold : 0.10D-05
no EOMCCSD initial starts read in
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
Does it mean the lshift has been set correctly? If so, is there more options that I can try other than wait for the new release?
Thank you for your help.
SR
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