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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Kirk and Yinan<br>
<br>
Thank you for the comments and input. The level shift fixed the convergence problem: CPHF convergences now nicely.
<br>
<br>
Best regards,<br>
<br>
Jani<br>
<br>
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<div style="direction: ltr;" id="divRpF382290"><font color="#000000" face="Tahoma" size="2"><b>Lähettäjä:</b> Shu Yinan [ben.vival@gmail.com]<br>
<b>Lähetetty:</b> 15. marraskuuta 2013 19:00<br>
<b>Vastaanottaja:</b> Moilanen Jani<br>
<b>Kopio:</b> molpro-user@molpro.net<br>
<b>Aihe:</b> Re: [molpro-user] problem in CPHF<br>
</font><br>
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<div></div>
<div>Dear Jani,
<div><br>
</div>
<div>You could add shift for the cphf to make it converge.</div>
<div><br>
</div>
<div>I would try cphf,shift=0.3 under the qcisd command.</div>
<div><br>
</div>
<div>If 0.3 doesn't work, try 0.5. But usually it should be enough.</div>
<div><br>
</div>
<div>Best,<br>
<div><span class="Apple-style-span" style="border-collapse:separate; color:rgb(0,0,0); font-family:'Heiti SC'; font-style:normal; font-variant:normal; font-weight:normal; letter-spacing:normal; line-height:normal; orphans:2; text-indent:0px; text-transform:none; white-space:normal; widows:2; word-spacing:0px; font-size:medium">
<div><br class="Apple-interchange-newline">
<div>Yinan Shu</div>
<div>Ph.D. student</div>
<div>Department of Chemistry</div>
<div>Chemistry Building, Room 220A</div>
<div>Michigan State University</div>
<div>East Lansing, MI48824</div>
<div>517-580-9908</div>
</div>
<div><br>
</div>
</span><br class="Apple-interchange-newline">
</div>
<br>
<div>
<div>On 2013-11-15, at 上午11:53, Shu Yinan <<a href="mailto:shuyinan@msu.edu" target="_blank">shuyinan@msu.edu</a>> wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div style="word-wrap:break-word">Dear Jani,
<div><br>
</div>
<div>You could add shift for the cphf to make it converge.</div>
<div><br>
</div>
<div>I would try add cphf, shift=0.3 under the qcisd command. </div>
<div><br>
</div>
<div>If 0.3 still doesn't work, try 0.5.</div>
<div><br>
</div>
<div>But usually 0.3 should be enough. </div>
<div>
<div>
<div style="font-family:'Heiti SC'; font-size:medium; font-style:normal; font-variant:normal; font-weight:normal; letter-spacing:normal; line-height:normal; orphans:2; text-indent:0px; text-transform:none; white-space:normal; widows:2; word-spacing:0px; word-wrap:break-word">
<span class="Apple-style-span" style="border-collapse:separate; border-spacing:0px">
<div><br class="Apple-interchange-newline">
<br>
</div>
<div>Yinan Shu</div>
<div>Ph.D. student</div>
<div>Department of Chemistry</div>
<div>Chemistry Building, Room 220A</div>
<div>Michigan State University</div>
<div>East Lansing, MI48824</div>
<div>517-580-9908</div>
<div><br>
</div>
<div><br>
</div>
</span><br class="Apple-interchange-newline">
</div>
<br class="Apple-interchange-newline">
<br class="Apple-interchange-newline">
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<div>On 2013-11-15, at 上午8:53, Moilanen Jani <<a href="mailto:jani.o.moilanen@jyu.fi" target="_blank">jani.o.moilanen@jyu.fi</a>> wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
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<div style="direction:ltr; font-family:Tahoma; font-size:10pt">Dear Molpro users<br>
<br>
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.<span class="Apple-converted-space"> </span><br>
<br>
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?<span class="Apple-converted-space"> </span><br>
<br>
Best wishes,<br>
<br>
Jani<span class="Apple-converted-space"> </span><br>
<br>
Input:<br>
***,qsicd,def2-TZVP<br>
memory,465,m<br>
gprint,orbitals<br>
geomtyp=xyz<br>
geometry={<br>
N 2.3292993475 -0.3193490423 0.0000000000<br>
Se 2.2252015172 -2.0236429889 0.0000000000<br>
N 0.5383403946 -2.2881665746 0.0000000000<br>
Cu -0.8987236544 -0.9879670894 0.0000000000<br>
N -2.3292993475 0.3193490423 0.0000000000<br>
Se -2.2252015172 2.0236429889 0.0000000000<br>
N -0.5383403946 2.2881665746 0.0000000000<br>
Cu 0.8987236544 0.9879670894 0.0000000000<br>
H -0.3496985521 3.3008960282 0.0000000000<br>
H 3.3196724011 -0.0358505140 0.0000000000<br>
H 0.3496985521 -3.3008960282 0.0000000000<br>
H -3.3196724011 0.0358505140 0.0000000000<br>
<br>
}<br>
<br>
basis={<br>
<br>
default=def2-TZVP,Cu=def2-TZVPP<br>
<br>
}<br>
<br>
{hf;wf,156,1,0;orbprint,2}<br>
<br>
{qcisd,maxit=80;core,13,3,13,3;natorb,5000.2,10}<br>
<br>
optg<br>
<br>
{put,molden,sc_qcisd.molden;orbital,5000.2}<br>
<br>
Output:<br>
<br>
ITER MIC DIIS VAR VARC CPU<br>
1 0 1 0.36D+00 0.10D-01 0.58<br>
2 10 0 0.75D+01 0.39D-01 1.51<br>
3 10 0 0.16D+03 0.80D+00 2.26<br>
4 10 0 0.32D+04 0.17D+02 3.02<br>
5 10 0 0.67D+05 0.34D+03 3.77<br>
6 10 0 0.14D+07 0.71D+04 4.52<br>
7 10 0 0.29D+08 0.15D+06 5.28<br>
8 10 0 0.60D+09 0.31D+07 6.03<br>
9 10 0 0.12D+11 0.63D+08 6.78<br>
10 10 0 0.26D+12 0.13D+10 7.54<br>
11 10 0 0.53D+13 0.27D+11 8.29<br>
12 10 0 0.11D+15 0.56D+12 9.04<br>
13 10 0 0.23D+16 0.12D+14 9.79<br>
14 10 0 0.48D+17 0.24D+15 10.54<br>
15 10 0 0.99D+18 0.50D+16 11.29<br>
16 10 0 0.20D+20 0.10D+18 12.05<br>
17 10 0 0.42D+21 0.22D+19 12.80<br>
18 10 0 0.88D+22 0.45D+20 13.54<br>
19 10 0 0.18D+24 0.93D+21 14.30<br>
20 10 0 0.38D+25 0.19D+23 15.05<br>
21 10 0 0.78D+26 0.40D+24 15.83<br>
22 10 0 0.16D+28 0.83D+25 16.59<br>
23 10 0 0.34D+29 0.17D+27 17.33<br>
24 10 0 0.70D+30 0.35D+28 18.07<br>
25 10 0 0.14D+32 0.74D+29 18.80<br>
26 10 0 0.30D+33 0.15D+31 19.55<br>
27 10 0 0.62D+34 0.32D+32 20.30<br>
28 10 0 0.13D+36 0.65D+33 21.05<br>
29 10 0 0.27D+37 0.14D+35 21.78<br>
30 10 0 0.55D+38 0.28D+36 22.53<br>
31 10 0 0.11D+40 0.58D+37 23.27<br>
32 10 0 0.24D+41 0.12D+39 24.02<br>
33 10 0 0.49D+42 0.25D+40 24.77<br>
34 10 0 0.10D+44 0.52D+41 25.52<br>
35 10 0 0.21D+45 0.11D+43 26.28<br>
36 10 0 0.44D+46 0.22D+44 27.03<br>
37 10 0 0.91D+47 0.46D+45 27.79<br>
38 10 0 0.19D+49 0.96D+46 28.55<br>
39 10 0 0.39D+50 0.20D+48 29.31<br>
40 10 0 0.81D+51 0.41D+49 30.06<br>
41 10 0 0.17D+53 0.85D+50 30.81<br>
42 10 0 0.35D+54 0.18D+52 31.57<br>
43 10 0 0.72D+55 0.37D+53 32.31<br>
44 10 0 0.15D+57 0.76D+54 33.05<br>
45 10 0 0.31D+58 0.16D+56 33.80<br>
46 10 0 0.64D+59 0.33D+57 34.55<br>
<br>
No convergence of CPHF after 46 macroiterations and 454 microiterations. Accuracy: 1.4683D+59<br>
<br>
?ERROR: NO CONVERGENCE. EXIT FROM CPHF THIS CAN BE AVOIDED USING THE NOCHECK OPTION.<br>
B<br>
<br>
<br>
<br>
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