[molpro-user] Converge failure in CASPT2

[cw zhou]

Dear all,

i use the CASPT2 method in calculating the energy. Here i faced a problem in
the convergence, will please take a look at it?
thanks.


 ***,CASpt2 single point calculation input file
 memory,500,m
 print, basis, orbitals
 file,2, 2-12-10-11ts-mp.wfu,new;
 geomtyp=XYZ
 geometry={angstrom
 19
 Cartesian coordinates:
  C        1.861321   -0.845155    0.289844
  C        0.539655   -1.436587    0.004867
  C       -0.633072   -0.736099    0.008162
  C       -0.613977    0.730015    0.071318
  C        0.557927    1.455944    0.048556
  C        1.874209    0.899867   -0.072293
  H       -1.902524   -2.489011   -0.184765
  H        1.840811   -0.460927    1.351651
  H        0.535596   -2.507956   -0.175981
  C       -1.906635   -1.407277   -0.110229
  C       -1.884301    1.408242    0.091860
  H        0.521381    2.539295   -0.006938
  C       -3.052953    0.718997    0.013004
  C       -3.071205   -0.713539   -0.101065
  H       -1.886038    2.489990    0.160138
  H       -3.995024    1.255694    0.026102
  H       -4.021552   -1.228089   -0.175635
  O        2.924602    1.430840   -0.236889
  O        2.935591   -1.436520   -0.070451
 }
 basis=6-31G*
 rhf;occ,42; closed,41; wf,83,1,1
 basis=6-311G**
 rhf;start,2100.2
 multi; core, 12; occ,46; closed,37;wf,83,1,1
 rs2c; core, 12; occ,46; closed,37;wf,83,1,1
 ---
....................................................
.....................................................


 Diagonal Coupling coefficients finished.               Storage:  996653
words, CPU-Time:      2.95 seconds.
 Energy denominators for pairs finished in 0 passes.    Storage:  621533
words, CPU-time:      0.00 seconds.
  ITER. STATE  ROOT      NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY
CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.12274272     0.00000000  -532.57628802
0.00000000    -1.61546535  0.12D+00  0.40D+00   122.61
 Problem !!
 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN
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