<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">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 apple-content-edited="true">
<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-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 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">
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<br><div><div>On 2013-11-15, at 上午11:53, Shu Yinan <<a href="mailto:shuyinan@msu.edu">shuyinan@msu.edu</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html charset=utf-8"><base href="x-msg://48/"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">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-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><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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<br><div><div>On 2013-11-15, at 上午8:53, Moilanen Jani <<a href="mailto:jani.o.moilanen@jyu.fi">jani.o.moilanen@jyu.fi</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div ocsi="0" fpstyle="1" 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-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><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></div>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></div></blockquote></div><br></div></div></blockquote></div><br></div></body></html>