[molpro-user] Quadrupole Polarizability of Cu+ cation

Jing Yang yang15 at sas.upenn.edu
Fri Oct 24 19:46:17 BST 2014


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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