Author Topic: $firstorder in TM 5.10  (Read 3201 times)

l.goerigk

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$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.