[molpro-user] start,atdens not working in optg (with startcmd or proc)

Benj FitzPatrick benjfitz at uchicago.edu
Wed Sep 27 23:04:27 BST 2006

I'm trying to optimize the geometry for the allyl radical
using rccsd (molpro 2006.1).  My jobs would keep crashing out
in one of the rhf-scf tasks where one of the z-matrix
variables was being
changed (it would never get convergence in SEWARD).  I got
some advice that maybe I should try keeping the hf steps from
reading in the orbitals and just generate the atomic densities
each time (using start,atdens and startcmd).  My input file is
below, and I've also tried using proc=foo in place of
startcmd=hf, where foo is then defined below optg.  I get the
initial rhf jobs to use start,atdens, but as soon as it goes
into optg it reverts back to reading the orbitals from the
previous step.  Please let me know what I am doing wrong.  I
have also attached an output file in case it might help. 
Note, for the listed output file I actually have 2 hf lines
just to make sure that start,atdens wasn't being discarded
after the first calculation (and it isn't).

Also, I did the geometry optimization using ump2 and it seemed
to do just fine (though it did take quite a few steps).  I've
also tried using different geometries (including the one I got
from the ump2 optimization) and all terminated in the same way.

On a separate note, are atden and atdens both ok?  They both
crop up in the 2006.1 manual, but both seem to give me the
same end result.
Benj FitzPatrick
University of Chicago

 ***,optimization of allyl***
 ch2=        1.0798000
 hc3=        1.077400
 hch3=       117.93
 cc4=        1.373000
 cch4=       120.5600
 dih4=       180.000
 hc5=        1.082800
 hcc5=       117.860
 dih5=       179.990
 cc6=        1.373000
 ccc6=       124.250
 dih6=        -0.0150
 hc7=        1.07980
 hcc7=       120.560
 dih7=         0.0140
 hc8=        1.07740
 hcc8=       121.4800
 dih8=       179.8900
  c,   1, ch2;
  h,   2, hc3,        1, hch3;
  c,   2, cc4,        1, cch4,         3, dih4;
  h,   4, hc5,        2, hcc5,         1, dih5;
  c,   4, cc6,        2, ccc6,         1, dih6;
  h,   6, hc7,        4, hcc7,         2, dih7;
  h,   6, hc8,        4, hcc8,         2, dih8;

 {hf; wf,23,1,1; start,atdens}
 {rccsd; wf,23,1,1}
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