Author Topic: $firstorder in TM 5.10  (Read 3928 times)

l.goerigk

  • Newbie
  • *
  • Posts: 1
  • Karma: +0/-0
$firstorder in TM 5.10
« on: December 10, 2008, 10:03:52 am »
I try to run just one scf step with RIDFT based on MOs obtained from a previous calculation (obtained with PBE).
The $firstorder key word, which works perfectly well in TM 5.9, does not work at all with TM 5.10 for the same calculations / same input.
The error message is "mo-input and first order flag are inconsistent".
The calculation is aborted by subroutine "moget.f"  because the variables "irepu" and "mofrom" each have a value of 1 instead of 0 and 4, respectively.
I do not know why this is the case nor why the calculations work with TM 5.9.

cneiss

  • Newbie
  • *
  • Posts: 8
  • Karma: +0/-0
Re: $firstorder in TM 5.10
« Reply #1 on: July 11, 2019, 02:14:26 pm »
Hi,

still does not work with TM 7.3...

Is the keyword "$firstorder" deprecated??

Best,
Christian