[molpro-user] Quadrupole Polarizability of Cu+ cation

[Leonid Shirkov]

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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