Cn rotation not recognized by TURBOMOLE (prevents symmetric optimization)

[marcelmbn]

Symmetry not recognized by TURBOMOLE

TURBOMOLE calculations with c<n> symmetrical molecules do not recognize correct symmetry during setup of the calculation.

• When starting the calculation via cefine (define), the following error message results:

 MOs are in ASCII format !


    mo occupation :
   irrep   mo's   occupied
    a      121       34
    e      242       67
 
 number of basis functions   :   363
 number of occupied orbitals :   101
 

 reading orbital data $uhfmo_alpha  from file alpha
 orbital characterization : expanded

 reading orbital data $uhfmo_beta  from file beta
 orbital characterization : expanded

 <moredu> : incomplete set of e   -mo's
 agreement is only 0.00000000000000D+00 - obtained for MO pair    67//   66


========================
 internal module stack: 
------------------------
    ridft
    getmos
    moget
========================

 fatal error in moredu.
 ridft ended abnormally
 ridft ended abnormally
program stopped.

• When starting the calculation via a control file setup (without $symmetry block), c1 is assumed.
  Example for control file:

$coord file=coord
$charge=0 unpaired=0
$atoms
   basis=def2-SVP
$dft
   functional PBE
   gridsize m4
$rij
$disp4
$scfiterlimit 100
$scfconv 7
$energy file=energy
$grad file=gradient
$end

[marcelmbn]

Still happens sometimes with the same error:

 No input with occupation numbers/open-shell information found

 start vectors will be provided by an EHT guess

 The EHT guess will be determined for:
   molecular charge   :    0
   number of electrons:  255
   S_z eigenvalue     :    1
  missing alpha occupation number declaration 
  missing beta occupation number declaration 

 No input with occupation numbers/open-shell information found

 start vectors will be provided by an EHT guess

 The EHT guess will be determined for:
   molecular charge   :    0
   number of electrons:  255
   S_z eigenvalue     :    1
 

 <moredu> : incomplete set of e   -mo's
 agreement is only 0.00000000000000D+00 - obtained for MO pair    85//   84


========================
 internal module stack: 
------------------------
    ridft
    getmos
    moget
========================

 fatal error in moredu.
 ridft ended abnormally
ridft step ended abnormally
next step = ridft