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Cn rotation not recognized by TURBOMOLE (prevents symmetric optimization) #117

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marcelmbn opened this issue Jan 29, 2025 · 1 comment · Fixed by #118
Open

Cn rotation not recognized by TURBOMOLE (prevents symmetric optimization) #117

marcelmbn opened this issue Jan 29, 2025 · 1 comment · Fixed by #118
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algorithm Related to the back-end algorithm for generating the mindless molecules. interface unconfirmed Issue has not been or cannot be confirmed.

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marcelmbn commented Jan 29, 2025 •
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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 marcelmbn added algorithm Related to the back-end algorithm for generating the mindless molecules. interface unconfirmed Issue has not been or cannot be confirmed. labels Jan 29, 2025
@marcelmbn marcelmbn self-assigned this Jan 29, 2025
@marcelmbn marcelmbn linked a pull request Jan 30, 2025 that will close this issue
More significant digits for coordinate files (coord and *.xyz) #118
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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

@marcelmbn marcelmbn reopened this Jan 31, 2025
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More significant digits for coordinate files (coord and *.xyz) marcelmbn/MindlessGen
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