Dear colleagues,
I aim to calculate a dynamic polarizability of a C- (carbon anion).
However, a divergence in CCSD Lambda iterations occurs, even for the case of static polarizability.
How to avoid it?
Input file
echo
start ccsd_t_polar_c-
scratch_dir /media/kornev/ooo
memory total 25000 mb
geometry units angstrom
C 0 0 0
end
basis spherical
C library d-aug-cc-pvtz
end
charge -1
scf
quartet
rohf
#uhf
thresh 1e-12
end
tce
scf
maxiter 50000
diis 4
lshift 0.35
ccsd(t)
io ga
2eorb
thresh 1e-11
end
set tce:lineresp T
set tce:respaxis T T T
set tce:afreq 0.0000 0.0005 0.001 #0.0015 0.002 0.0025 0.003 0.0035 0.004 0.0045 0.005 0.00514
task tce energy
Output file (divergence only)
...
NEW TASK SCHEDULING
CCSD_T1_NTS --- OK
CCSD_T2_NTS --- OK
...
Iterations converged
CCSD correlation energy / hartree = -0.124520731906683
CCSD total energy / hartree = -37.831557763494764
Singles contributions
Doubles contributions
CCSD Lambda iterations
---------------------------------------------
Iter Residuum Cpu Wall
---------------------------------------------
1 0.6980312748466 2.7 3.5
2 0.0578924153576 2.7 3.7
3 2.2259207087420 2.9 3.7
4 146.5428636755653 2.8 3.2
MICROCYCLE DIIS UPDATE: 4 4
5 0.0100257669189 2.7 3.3
6 0.1523632259901 3.1 3.7
7 4.5058757486768 2.6 3.5
8 161.0346909578371 2.7 3.5
MICROCYCLE DIIS UPDATE: 8 4
9 0.0019316395228 3.2 4.1
10 0.0083832223101 2.4 3.4
11 0.1963479342801 3.2 4.0
12 11.4233397865024 3.2 3.8
MICROCYCLE DIIS UPDATE: 12 4
13 0.0011551358862 2.8 3.9
14 0.0115760861936 3.3 4.3
15 24.6262753662347 2.9 4.1
16 164329.1813143267354 2.3 3.4
MICROCYCLE DIIS UPDATE: 16 4
17 0.0009448227758 2.7 3.7
18 0.0076721577208 2.6 3.6
19 31.8367942564517 2.9 4.4
20 211782.6753646642319 2.9 3.8
MICROCYCLE DIIS UPDATE: 20 4
21 0.0007785650990 2.7 3.3
22 0.0059665180638 2.6 3.6
23 8.2512926935826 2.8 3.3
24 54925.8164280630590 3.0 3.7
MICROCYCLE DIIS UPDATE: 24 4
25 0.0007041631389 2.9 3.5
26 0.0041458675468 3.0 4.1
27 21.5858125474232 2.7 3.5
28 143764.0300180683262 2.4 3.4
MICROCYCLE DIIS UPDATE: 28 4
29 0.0005536363123 2.6 3.6
30 0.0363607596436 2.7 3.8
31 198.4505331666250 2.7 3.6
32 1342000.2135241115466 2.6 3.7
MICROCYCLE DIIS UPDATE: 32 4
33 0.0004725288915 2.5 3.7
34 0.0626280653036 2.5 3.7
35 403.4268427650142 2.5 3.8
36 2683031.4890083614737 2.5 3.4
MICROCYCLE DIIS UPDATE: 36 4
37 0.0004340631619 2.6 3.8
38 0.0087149240635 2.7 3.7
39 50.1988703661783 2.4 3.9
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