[molpro-user] problem in CPHF
Moilanen Jani
jani.o.moilanen at jyu.fi
Fri Nov 15 13:53:07 GMT 2013
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20131115/da086ba5/attachment.html>
More information about the Molpro-user
mailing list