[molpro-user] manipulate and restart orbital localization

Christan Stemmle christian.stemmle at fu-berlin.de
Tue Jan 16 15:13:15 CET 2018


I have some orbital localization appears to be stuck in a local minimum. I have 4 (symmetrically equivalent) atoms, for which some orbitals pairs are only localized on 2 centers.

I tried to rotate these pairs by 45 degrees using MERGE, stored the result in a new record and then restart the localization from this record. But this results in an error:

  Reading current basis input from record  610.1

  Program * Orbital Localization         Authors:  W. Meyer, H.-J. Werner

  Natural Localization

  Molecular orbitals read from record     2103.2  Type=MERGE/LOCAL(PM) (state 1.1)


  GLOBAL ERROR fehler on processor   0

I tried the same with MATROP instead of MERGE, but I get a similar error message. Is there any way to around this? I also tried distorting the symmetry, but had no luck there either.

Thanks and Regards
Christian Stemmle

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