[molpro-user] Problem with MP2 for Cs+

[Kirk Peterson]

Could it be perhaps that Cs+ has no valence electrons by the default  
definitiion
and hence nothing to correlate in the MP2?  If you want to correlate  
the outer
core then you would need a specific core card.

-Kirk

On May 15, 2006, at 2:44 AM, Christof Woell wrote:

> Dear molpro users,
>
> I am doing MP2 calculations for Cs+. The SCF runs fine, after the  
> MP2-step I get the error-messge:
>
> INPUT ERROR ON PAIRS CARD
>  ERROR EXIT
>  CURRENT STACK:      CIINP  MAIN
>
> THe input-deck is attached below. Do I have to add a PAIRS card?
>
> Any advice will be appreciated. Thank you,
>
> Christof Wöll
> -------------------------
> ***
> GDIRECT
> memory,180,m
>
> basis={
> !
> ! CESIUM   new KCW    (5s,5p,4d)
> s,CS,0.843300000E+00,0.565500000E+00,0.176600000E 
> +00,0.327000000E-01,0.167000000E-01
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> c,5.5, 0.100000000E+01
> p,CS,0.146400000E+01,0.423100000E+00,0.156000000E 
> +00,0.279000000E-01,0.113000000E-01
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> c,5.5, 0.100000000E+01
> d,CS,0.161500000E+01,0.454700000E+00,0.169000000E+00,0.307000000E-01
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> ! Effective Core Potentials
> ! -------------------------
> ECP,cs,46,3;
> 5; ! F POTENTIAL
> 2,0.938499990,-.78916699;
> 2, 2.31629992,-8.4211578;
> 2, 6.00729990,-30.985443;
> 2, 20.3796997,-95.034775;
> 1, 59.3288994,-30.079603;
> 7; ! S-F POTENTIAL
> 2, 1.38530004,42.8546677;
> 2, 1.63240004,-138.00902;
> 2, 2.20580006,275.999603;
> 2, 3.22149992,-280.45663;
> 2, 4.64960003,199.820389;
> 1, 15.1525002,27.7309666;
> 0, 19.0004997,3.76870608;
> 7; ! P-F POTENTIAL
> 2, 1.25950003,48.6625099;
> 2, 1.44169998,-145.70526;
> 2, 1.87639999,264.463684;
> 2, 2.65750003,-279.85159;
> 2, 3.63870001,184.355850;
> 1, 10.6532001,23.3000183;
> 0, 14.6806002,5.76792908;
> 7; ! D-F POTENTIAL
> 2,0.768100020,34.8607254;
> 2,0.874599990,-106.79303;
> 2, 1.10769999,188.235321;
> 2, 1.48230004,-217.63992;
> 2, 1.92019999,137.745590;
> 1, 6.21829987,34.4241867;
> 0, 17.3880997,7.19875193;
> }
>
>
> ! Zuerst Berechnen eines Startwertes für Wellenfunktion Cluster +  
> Molekül
>
> geometry={angstrom,
> x; noorient,
> Cs, 0, 0.0 , 0.0 , 0.0
> }
>
> RHF;  orbital, 2130.2; occ,3,1; WF,8,1,0,+1
> MP2;
>
>
>
>
>
> -------------------------------
> Prof. Dr. Christof Wöll
> Physikalische Chemie I, Ruhr-Universitaet Bochum, 44780 Bochum
>
> Tel  : ++49(0)234-322-5529  E-Mail: woell at pc.ruhr-uni-bochum.de
> Fax  : ++49(0)234-3214-182  WWW:    http://www.pc.ruhr-uni-bochum.de
> -------------------------------
> -------------------------------
> Prof. Dr. Christof Wöll
> Physikalische Chemie I, Ruhr-Universitaet Bochum, 44780 Bochum
>
> Tel  : ++49(0)234-322-5529  E-Mail: woell at pc.ruhr-uni-bochum.de
> Fax  : ++49(0)234-3214-182  WWW:    http://www.pc.ruhr-uni-bochum.de
> -------------------------------
>
>