[molpro-user] problem in CPHF
Peterson, Kirk
kipeters at wsu.edu
Fri Nov 15 16:07:28 GMT 2013
Dear Jani,
I can't say that I know what might be going on and probably won't be the one to figure it out, but it would be much more helpful if you could post more of the output. Since this is an optimization, probably the log file would be the best choice.
best regards,
-Kirk
On Nov 15, 2013, at 5:53 AM, Moilanen Jani <jani.o.moilanen at jyu.fi<mailto:jani.o.moilanen at jyu.fi>> wrote:
Dear Molpro users
I have already asked this question, but I did not get respond so I decided to send it again. I would highly appreciate if someone could help.
I try to optimize the geometry of the copper complex of selenium diimide at the QCISD/def2-TZVP (def2-TZVPP for Cu) and QCISD(T)/def2-TZVP (def2-TZVPP for Cu) levels of theory. If I use the largest plausible noble gas core in calculations, they convergence properly. However, if I try to include 3s and 3p electrons of copper atoms into to the correlation space, i.e. I use slightly smaller frozen core, the CPHF does not convergence anymore ( I included input and part of the output below). Please, can anyone help me with this problem?
Best wishes,
Jani
Input:
***,qsicd,def2-TZVP
memory,465,m
gprint,orbitals
geomtyp=xyz
geometry={
N 2.3292993475 -0.3193490423 0.0000000000
Se 2.2252015172 -2.0236429889 0.0000000000
N 0.5383403946 -2.2881665746 0.0000000000
Cu -0.8987236544 -0.9879670894 0.0000000000
N -2.3292993475 0.3193490423 0.0000000000
Se -2.2252015172 2.0236429889 0.0000000000
N -0.5383403946 2.2881665746 0.0000000000
Cu 0.8987236544 0.9879670894 0.0000000000
H -0.3496985521 3.3008960282 0.0000000000
H 3.3196724011 -0.0358505140 0.0000000000
H 0.3496985521 -3.3008960282 0.0000000000
H -3.3196724011 0.0358505140 0.0000000000
}
basis={
default=def2-TZVP,Cu=def2-TZVPP
}
{hf;wf,156,1,0;orbprint,2}
{qcisd,maxit=80;core,13,3,13,3;natorb,5000.2,10}
optg
{put,molden,sc_qcisd.molden;orbital,5000.2}
Output:
ITER MIC DIIS VAR VARC CPU
1 0 1 0.36D+00 0.10D-01 0.58
2 10 0 0.75D+01 0.39D-01 1.51
3 10 0 0.16D+03 0.80D+00 2.26
4 10 0 0.32D+04 0.17D+02 3.02
5 10 0 0.67D+05 0.34D+03 3.77
6 10 0 0.14D+07 0.71D+04 4.52
7 10 0 0.29D+08 0.15D+06 5.28
8 10 0 0.60D+09 0.31D+07 6.03
9 10 0 0.12D+11 0.63D+08 6.78
10 10 0 0.26D+12 0.13D+10 7.54
11 10 0 0.53D+13 0.27D+11 8.29
12 10 0 0.11D+15 0.56D+12 9.04
13 10 0 0.23D+16 0.12D+14 9.79
14 10 0 0.48D+17 0.24D+15 10.54
15 10 0 0.99D+18 0.50D+16 11.29
16 10 0 0.20D+20 0.10D+18 12.05
17 10 0 0.42D+21 0.22D+19 12.80
18 10 0 0.88D+22 0.45D+20 13.54
19 10 0 0.18D+24 0.93D+21 14.30
20 10 0 0.38D+25 0.19D+23 15.05
21 10 0 0.78D+26 0.40D+24 15.83
22 10 0 0.16D+28 0.83D+25 16.59
23 10 0 0.34D+29 0.17D+27 17.33
24 10 0 0.70D+30 0.35D+28 18.07
25 10 0 0.14D+32 0.74D+29 18.80
26 10 0 0.30D+33 0.15D+31 19.55
27 10 0 0.62D+34 0.32D+32 20.30
28 10 0 0.13D+36 0.65D+33 21.05
29 10 0 0.27D+37 0.14D+35 21.78
30 10 0 0.55D+38 0.28D+36 22.53
31 10 0 0.11D+40 0.58D+37 23.27
32 10 0 0.24D+41 0.12D+39 24.02
33 10 0 0.49D+42 0.25D+40 24.77
34 10 0 0.10D+44 0.52D+41 25.52
35 10 0 0.21D+45 0.11D+43 26.28
36 10 0 0.44D+46 0.22D+44 27.03
37 10 0 0.91D+47 0.46D+45 27.79
38 10 0 0.19D+49 0.96D+46 28.55
39 10 0 0.39D+50 0.20D+48 29.31
40 10 0 0.81D+51 0.41D+49 30.06
41 10 0 0.17D+53 0.85D+50 30.81
42 10 0 0.35D+54 0.18D+52 31.57
43 10 0 0.72D+55 0.37D+53 32.31
44 10 0 0.15D+57 0.76D+54 33.05
45 10 0 0.31D+58 0.16D+56 33.80
46 10 0 0.64D+59 0.33D+57 34.55
No convergence of CPHF after 46 macroiterations and 454 microiterations. Accuracy: 1.4683D+59
?ERROR: NO CONVERGENCE. EXIT FROM CPHF THIS CAN BE AVOIDED USING THE NOCHECK OPTION.
B
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