<div dir="ltr">Hi,<div> The "nightly build" version still gives the same error. </div><div> I am tagging the part of the output file that really confuses me a lot. I think it is the perturbation calculation somehow does not work. I am really worried about my input for mp2 calculation actually. Maybe the output would help you better understand my concerns. Here is the partially output:</div><div><br></div><div><div>Starting CPHF iterations, Threshold= 0.10E-05</div><div><br></div><div> No convergence of CPHF for perturbation 19 after 50 iterations: sn = 0.5180E+00</div><div><br></div><div> No convergence of CPHF for perturbation 20 after 50 iterations: sn = 0.4503E+00</div><div><br></div><div> No convergence of CPHF for perturbation 21 after 50 iterations: sn = 0.4503E+00</div><div><br></div><div> No convergence of CPHF for perturbation 30 after 50 iterations: sn = 0.3080E+48</div><div><br></div><div> No convergence of CPHF for perturbation 35 after 50 iterations: sn = 0.3080E+48</div><div><br></div><div> No convergence of CPHF for perturbation 36 after 50 iterations: sn = 0.7659E+47</div><div> CPHF iterations for 18 perturbations converged in 50 iterations</div><div><br></div><div> CPHF solution written to record 4570.4</div><div><br></div><div><br></div><div> Calculating first order MP2 response density</div><div><br></div><div><br></div><div> Computing the perturbed MP2 amplitudes</div><div><br></div><div> Starting CPHF iterations, Threshold= 0.10E-05</div><div><br></div><div> No convergence of CPHF for perturbation 19 after 50 iterations: sn = 0.1520E+12</div><div><br></div><div> No convergence of CPHF for perturbation 20 after 50 iterations: sn = 0.1759E+12</div><div><br></div><div> No convergence of CPHF for perturbation 21 after 50 iterations: sn = 0.4706E+11</div><div><br></div><div> No convergence of CPHF for perturbation 30 after 50 iterations: sn = 0.5533+105</div><div><br></div><div> No convergence of CPHF for perturbation 35 after 50 iterations: sn = 0.1917+105</div><div><br></div><div> No convergence of CPHF for perturbation 36 after 50 iterations: sn = 0.1969+104</div><div> CPHF iterations for 18 perturbations converged in 50 iterations</div></div><div><br></div><div>SCF polarizabilities<br></div><div><br></div><div>... ...</div><div><div> MP2 2nd order properties</div><div><br></div><div> XX YY ZZ DMX XXX</div><div> XX ************ ************ ************ 0.000000 0.000000</div><div> XYY XZZ DMY XXY YYY</div><div> XX 0.000000 0.000000 0.000000 0.000000 0.000000</div><div> YZZ XY DMZ XXZ YYZ</div><div> XX 0.000000 0.000000 0.000000 0.000000 0.000000</div><div> ZZZ XZ YZ</div><div> XX 0.000000 0.000000 0.000000 0.000000</div></div><div><br></div><div>Thank you very much,</div><div><br></div><div>Jing</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Oct 25, 2014 at 10:37 AM, Tatiana Korona <span dir="ltr"><<a href="mailto:tania@tiger.chem.uw.edu.pl" target="_blank">tania@tiger.chem.uw.edu.pl</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Jing,<br>
<br>
I am afraid changing the line Leonid suggested and recompiling Molpro is the only way (quadrupole polarizabilities are not saved to any Molpro variables), but if Andy makes this change in the "nightly build" version, you can ask your admin to add a new installation.<br>
<br>
Best wishes,<br>
<br>
Tatiana<div><div class="h5"><br>
<br>
On Fri, 24 Oct 2014, Jing At Penn wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Leonid,<br>
Thank you for your reply, and sorry about my previous empty email. Accidentally hit the wrong button. I am using the code on the supercomputer which I do not have permission to recompile the code. Is there another way? Is the code problem or my input file problem?<br>
<br>
Thanks,<br>
Jing<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
On Oct 24, 2014, at 4:55 PM, Leonid Shirkov <<a href="mailto:leonid.shirkov@gmail.com" target="_blank">leonid.shirkov@gmail.com</a>> wrote:<br>
<br>
Hi Jing,<br>
<br>
I encountered a similar problem some time ago. You will have to<br>
recompile your Molpro.<br>
The file you need is mp2pol.F, check the following line in it:<br>
write(iout,'(2x,a,t13,5(4x,<u></u>f12.6))')<br>
<br>
Regards,<br>
Leonid<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
On Fri, Oct 24, 2014 at 8:46 PM, Jing Yang <<a href="mailto:yang15@sas.upenn.edu" target="_blank">yang15@sas.upenn.edu</a>> wrote:<br>
Hi,<br>
I am trying to calculate quadrupole polarizability of Cu+ cation use both HF and MP2. Here is my input:<br>
geometry={cu}<br>
basis<br>
ECP,1,10,3; ! ECP input<br>
1; ! NO LOCAL POTENTIAL<br>
2,1.,0.;<br>
2; ! S POTENTIAL<br>
2,30.22,355.770158;2,13.19,70.<u></u>865357;<br>
2; ! P POTENTIAL<br>
2,33.13,233.891976;2,13.22,53.<u></u>947299;<br>
2; ! D POTENTIAL<br>
2,38.42,-31.272165;2,13.26,-2.<u></u>741104;<br>
! (8s7p6d)/[6s5p3d] BASIS SET<br>
s,1,27.69632,13.50535,8.<u></u>815355,2.380805,.952616,.<u></u>112662,.040486,.01;<br>
c,1.3,.231132,-.656811,-.<u></u>545875;<br>
p,1,93.504327,16.285464,5.<u></u>994236,2.536875,.897934,.<u></u>131729,.030878;<br>
c,1.2,.022829,-1.009513;C,3.4,<u></u>.24645,.792024;<br>
d,1,41.225006,12.34325,4.<u></u>20192,1.379825,.383453,.1;<br>
c,1.4,.044694,.212106,.453423,<u></u>.533465;<br>
end<br>
rhf;<br>
geometry={cu}<br>
basis<br>
ECP,1,10,3; ! ECP input<br>
1; ! NO LOCAL POTENTIAL<br>
2,1.,0.;<br>
2; ! S POTENTIAL<br>
2,30.22,355.770158;2,13.19,70.<u></u>865357;<br>
2; ! P POTENTIAL<br>
2,33.13,233.891976;2,13.22,53.<u></u>947299;<br>
2; ! D POTENTIAL<br>
2,38.42,-31.272165;2,13.26,-2.<u></u>741104;<br>
! (8s7p6d)/[6s5p3d] BASIS SET<br>
s,1,27.69632,13.50535,8.<u></u>815355,2.380805,.952616,.<u></u>112662,.040486,.01;<br>
c,1.3,.231132,-.656811,-.<u></u>545875;<br>
p,1,93.504327,16.285464,5.<u></u>994236,2.536875,.897934,.<u></u>131729,.030878;<br>
c,1.2,.022829,-1.009513;C,3.4,<u></u>.24645,.792024;<br>
d,1,41.225006,12.34325,4.<u></u>20192,1.379825,.383453,.1;<br>
c,1.4,.044694,.212106,.453423,<u></u>.533465;<br>
end<br>
core,0<br>
{mp2;occ,4,1,1,1,1,1;close,4,<u></u>1,1,1,1,1;wf,18,6,0;polari,dm,<u></u>sm}<br>
<br>
The dipole calculation is fine, but quadrupole part is showing "********" all the time. What would be possible reasons to cause this? I am wondering how can I modify my input to get the results for quadrupole polarizability?<br>
<br>
Thanks,<br>
Jing Yang<br>
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</blockquote></blockquote>
<br>
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<br>
</blockquote>
<br></div></div>
Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/<u></u>staff/tania/index.html</a><br>
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND<br>
<br>
</blockquote></div><br></div>