[molpro-user] RHF collapsed due to scfocc patch?

[Tsuneo Hirano]

Dear Molpro users,

After I applied the scfocc patch to the MOLPRO 2002.6, MOLPRO becomes to 
fail for an rhf open-shell job.

Even if I specified the electron configuration by using 'open' command as
--------------------------
   rhf; occ,8,3,3,1; open,8.1,3.2;
   sym,1,1,1,1,1,1,1,1,2,1;
   wf,28,2,2;
--------------------------

the output still complains as follows.
-------------------------------------------------------------------
    .......
    Singly occupied orbitals:      8.1       3.2

    Extra symmetries of mos in symmetry 1:   1   1   1   1   1   1   1   2   1

    Orbital guess generated from atomic densities.  Occupancy:    8   3   3   1
    Molecular orbital dump at record        2100.2

    ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN. 
DIPOLE MOMENTS         DIIS
     1      0.000D+00      0.000D+00     -1381.46180982   1049.816576 
0.000000   0.000000  -2.117146    0
   sorry, failure in assigning trial configuration

   assumed occupation
    1-  4     8     3     3     1

   assumed closed shell orbitals
    1-  4     7     2     3     1
  You should specify open shell configuration
  more precisely using CLOSED or OPEN commands

  ERROR EXIT
  CURRENT STACK:      MAIN.
---------------------------------------------------------------------
My machine is operated by SunOS-5.8, and this failure  did not happen 
before.   I would like to know whether this is a machine dependent failure 
or a bug in the patch.

Thank you in advance.
                                                                               Tsuneo Hirano

P.S. My input file will follow.

***,CoH as Co+ 3d8s0 (3F) + H-(1s2)(1S), Roos(Co) and aVQZ(H)
memory,42,m;
gprint,orbital;
rcoh = 1.52 ang;

basis={
spdfg,Co,Bauschlicher-ANO;c;
spdf,H,avqz;c;
}

geomtyp=xyz
geometry={
2
CoH z-axis is the molecular axis
Co, 0.0, 0.0, 0.0
H,  0.0, 0.0, rcoh
}

!=== RHF initial MOs for Triplet-Phi (3d8s0, B1)
text,rhf, to obtain ^3Phi (3d8s0, B1) initial orbitals
rhf; occ,8,3,3,1;open,8.1,3.2;
sym,1,1,1,1,1,1,1,1,2,1;
wf,28,2,2;

---




**********************************
Tsuneo Hirano

Emeritus Professor of Chemistry, Ochanomizu University
Visiting Professor at Hiroshima University

e-mail:  hirano at nccsk.net
**********************************