[molpro-user] DFT restart

[Peter Reinhardt]

Dear all,
trying to get a DFT calculation restarted I encounter some errors,
in version 2002.7 and 2006.1, even on a simple water molecule.

The first input uses (3 iterations)

FILE,1,FILE1.tmp,new
geometry={angstr;o;h1,o,0.95;h2,o,0.95,h1,104.5}
{ks,pw91; wf, 30; maxit,3;}

The second one should use file 1 through

FILE,1,FILE1.tmp
geometry={angstr;o;h1,o,0.95;h2,o,0.95,h1,104.5}
{ks,pw91;
wf, 30}

In the version 2002.7 the error is 'basis_ao not initialized' and
when using the version 2006.1 I have

 Received signal 11 Segmentation violation
 ERROR EXIT
 CURRENT STACK:      GRID_CREATE  MAIN

Has anybody encountered a similar situation, or could
propose a solution ? In Hartree-Fock this works well.

Sincerely yours,
   Peter Reinhardt

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