[molpro-user] Quadrupole Polarizability of Cu+ cation
JING YANG
yang15 at sas.upenn.edu
Mon Oct 27 23:48:14 GMT 2014
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
> 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>
>>> 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>
>>>> 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
>>>> _______________________________________________
>>>> Molpro-user mailing list
>>>> Molpro-user at molpro.net
>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>>
>>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>>
> Dr. Tatiana Korona 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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