Author Topic: instability analysis and start vector generation  (Read 3238 times)

Hasan

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instability analysis and start vector generation
« on: July 13, 2011, 03:49:12 pm »
I have successfully run a stability analysis (escf followed by dscf), with the following specifications in the control file.

$scfinstab triple
$soes all         1
$rpacor   1600
$start vector generation

The start vectors (alpha and beta) were also generated successfully. However, when trying to use these vectors (dscf) I get the following error message.

 reading orbital data $uhfmo_alpha  from file alpha .
 wrong number of saos specified in line :
 1  a      eigenvalue=0.16329429152464D+01   nsaos=426

 reading orbital data $uhfmo_beta  from file beta .
 wrong number of saos specified in line :
 1  a      eigenvalue=0.16329429152464D+01   nsaos=426

If I redo the whole setup (for an UHF calculation) manually (eht during define), I get nsaos=456. Nevertheless, this is misleading since I drop into the "wrong" minimum.

Is there something wrong with the start vector generation (in connection with the stability analysis)? Or, am I doing something wrong? Any suggestions how to solve this problem?