[molpro-user] Quadrupole Polarizability of Cu+ cation

[Tatiana Korona]

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
>
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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