Hi all,
When I run the antechamber test, it fails with
Running: /usr/local/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP
ANTECHAMBER_MUL.OUT
Unable to find mopac charges in ANTECHAMBER_MUL.OUT
Program error
make: *** [test.antechamber] Error 1
When I look at ANTECHAMBER_MUL.OUT, it says
A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!!
++++----**** FAILED TO ACHIEVE SCF. ****----++++
.....
FOR SOME REASON THE SCF CALCULATION FAILED.
THE RESULTS WOULD BE MEANINGLESS, SO WILL NOT BE PRINTED.
TRY TO FIND THE REASON FOR THE FAILURE BY USING "PL".
CHECK YOUR GEOMETRY AND ALSO TRY USING SHIFT OR PULAY.
Does anyone have an idea what to do with this problem?
I am using mopac5010mn, Dual Xeon, Redhat 8.0, amber7
Thanks (again) in advance,
Carsten
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Received on Sat Feb 07 2004 - 00:53:00 PST
