<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=utf-8">
</head>
<body bgcolor="#FFFFFF" text="#000000">
Dear all,<br>
<div class="moz-forward-container"> <br>
I am trying to calculate MRCI optimisations and frequencies on
some symmetrycal systems.<br>
For example in case of ethylene (i do not care that this is
singlereferent system) i can make constraint optimisation with
specified symmetry (X,Y,Z), while frequenies crashes <br>
<i>PROGRAM * HESSIAN</i><i><br>
</i><i> Computing numerical hessian using default procedure for
command MRCI</i><i><br>
</i><i> Symmetry elements for unique displacements: X Y Z </i><i><br>
</i><b><i> Using no symmetry in wavefunction calculations</i></b><i><br>
</i><i> Running default procedure: MULTI000 MRCI</i><i><br>
</i><i><br>
</i><i> Recomputing wavefunction at reference geometry</i><i><br>
</i><i> ? Error</i><i><br>
</i><i> ? incorrect ldact</i><i><br>
</i><i> ? The problem occurs in ciinit</i><br>
<br>
while its runs normally for the same calculation without symmetry
(result is little bit wierd, but thats also not a problem). (both
attached)<br>
The point is that removing the symmetry make calculation terribly
more expensive - already for ethylene cost for single CI
calculation rises 4 times, for slightly bigger systems (of
interest) - first iteration of CI calculation (even before going
to Hessian block) requires 16 times more time and then job fails
due to luck of memory or disk space. Can i do anything with it?<br>
<br>
Thanks in advance,<br>
Dmitry<br>
<br>
</div>
<br>
</body>
</html>