[molpro-user] Problem with MP2 for Cs+

[Christof Woell]

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
-------------------------------