[molpro-user] Quadrupole Polarizability of Cu+ cation

[Jing At Penn]

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
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