[molpro-user] Quadrupole Polarizability of Cu+ cation
Andy May
MayAJ1 at cardiff.ac.uk
Wed Oct 29 14:18:01 GMT 2014
Jing,
The overflowing format has been reported as a bug:
https://www.molpro.net/bugzilla/show_bug.cgi?id=4538
Best wishes,
Andy
On 27/10/14 23:48, JING YANG wrote:
> Hi,
> The "nightly build" version still gives the same error.
> 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:
>
> Starting CPHF iterations, Threshold= 0.10E-05
>
> No convergence of CPHF for perturbation 19 after 50 iterations: sn =
> 0.5180E+00
>
> No convergence of CPHF for perturbation 20 after 50 iterations: sn =
> 0.4503E+00
>
> No convergence of CPHF for perturbation 21 after 50 iterations: sn =
> 0.4503E+00
>
> No convergence of CPHF for perturbation 30 after 50 iterations: sn =
> 0.3080E+48
>
> No convergence of CPHF for perturbation 35 after 50 iterations: sn =
> 0.3080E+48
>
> No convergence of CPHF for perturbation 36 after 50 iterations: sn =
> 0.7659E+47
> CPHF iterations for 18 perturbations converged in 50 iterations
>
> CPHF solution written to record 4570.4
>
>
> Calculating first order MP2 response density
>
>
> Computing the perturbed MP2 amplitudes
>
> Starting CPHF iterations, Threshold= 0.10E-05
>
> No convergence of CPHF for perturbation 19 after 50 iterations: sn =
> 0.1520E+12
>
> No convergence of CPHF for perturbation 20 after 50 iterations: sn =
> 0.1759E+12
>
> No convergence of CPHF for perturbation 21 after 50 iterations: sn =
> 0.4706E+11
>
> No convergence of CPHF for perturbation 30 after 50 iterations: sn =
> 0.5533+105
>
> No convergence of CPHF for perturbation 35 after 50 iterations: sn =
> 0.1917+105
>
> No convergence of CPHF for perturbation 36 after 50 iterations: sn =
> 0.1969+104
> CPHF iterations for 18 perturbations converged in 50 iterations
>
> SCF polarizabilities
>
> ... ...
> MP2 2nd order properties
>
> XX YY ZZ
> DMX XXX
> XX ************ ************ ************
> 0.000000 0.000000
> XYY XZZ DMY
> XXY YYY
> XX 0.000000 0.000000 0.000000
> 0.000000 0.000000
> YZZ XY DMZ
> XXZ YYZ
> XX 0.000000 0.000000 0.000000
> 0.000000 0.000000
> ZZZ XZ YZ
> XX 0.000000 0.000000 0.000000
> 0.000000
>
> Thank you very much,
>
> Jing
>
> On Sat, Oct 25, 2014 at 10:37 AM, Tatiana Korona
> <tania at tiger.chem.uw.edu.pl <mailto:tania at tiger.chem.uw.edu.pl>> wrote:
>
> Dear Jing,
>
> 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.
>
> Best wishes,
>
> Tatiana
>
>
> On Fri, 24 Oct 2014, Jing At Penn wrote:
>
> Dear Leonid,
> 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?
>
> Thanks,
> Jing
>
> On Oct 24, 2014, at 4:55 PM, Leonid Shirkov
> <leonid.shirkov at gmail.com <mailto:leonid.shirkov at gmail.com>>
> wrote:
>
> Hi Jing,
>
> I encountered a similar problem some time ago. You will have to
> recompile your Molpro.
> The file you need is mp2pol.F, check the following line in it:
> write(iout,'(2x,a,t13,5(4x,__f12.6))')
>
> Regards,
> Leonid
>
> On Fri, Oct 24, 2014 at 8:46 PM, Jing Yang
> <yang15 at sas.upenn.edu <mailto:yang15 at sas.upenn.edu>> wrote:
> Hi,
> I am trying to calculate quadrupole polarizability of
> Cu+ cation use both HF and MP2. Here is my input:
> geometry={cu}
> basis
> ECP,1,10,3;
> ! ECP input
> 1;
> ! NO LOCAL POTENTIAL
> 2,1.,0.;
> 2;
> ! S POTENTIAL
> 2,30.22,355.770158;2,13.19,70.__865357;
> 2;
> ! P POTENTIAL
> 2,33.13,233.891976;2,13.22,53.__947299;
> 2;
> ! D POTENTIAL
> 2,38.42,-31.272165;2,13.26,-2.__741104;
>
> ! (8s7p6d)/[6s5p3d] BASIS SET
> s,1,27.69632,13.50535,8.__815355,2.380805,.952616,.__112662,.040486,.01;
> c,1.3,.231132,-.656811,-.__545875;
> p,1,93.504327,16.285464,5.__994236,2.536875,.897934,.__131729,.030878;
> c,1.2,.022829,-1.009513;C,3.4,__.24645,.792024;
> d,1,41.225006,12.34325,4.__20192,1.379825,.383453,.1;
> c,1.4,.044694,.212106,.453423,__.533465;
> end
> rhf;
> geometry={cu}
> basis
> ECP,1,10,3;
> ! ECP input
> 1;
> ! NO LOCAL POTENTIAL
> 2,1.,0.;
> 2;
> ! S POTENTIAL
> 2,30.22,355.770158;2,13.19,70.__865357;
> 2;
> ! P POTENTIAL
> 2,33.13,233.891976;2,13.22,53.__947299;
> 2;
> ! D POTENTIAL
> 2,38.42,-31.272165;2,13.26,-2.__741104;
>
> ! (8s7p6d)/[6s5p3d] BASIS SET
> s,1,27.69632,13.50535,8.__815355,2.380805,.952616,.__112662,.040486,.01;
> c,1.3,.231132,-.656811,-.__545875;
> p,1,93.504327,16.285464,5.__994236,2.536875,.897934,.__131729,.030878;
> c,1.2,.022829,-1.009513;C,3.4,__.24645,.792024;
> d,1,41.225006,12.34325,4.__20192,1.379825,.383453,.1;
> c,1.4,.044694,.212106,.453423,__.533465;
> end
> core,0
> {mp2;occ,4,1,1,1,1,1;close,4,__1,1,1,1,1;wf,18,6,0;polari,dm,__sm}
>
> 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?
>
> Thanks,
> Jing Yang
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>
> Dr. Tatiana Korona
> http://tiger.chem.uw.edu.pl/__staff/tania/index.html
> <http://tiger.chem.uw.edu.pl/staff/tania/index.html>
> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1,
> PL-02-093 Warsaw, POLAND
>
>
>
>
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