[molpro-user] Error: SPIN not possible
"Piotr J. Bardziński"
bardzinski at poczta.fm
Wed Feb 1 02:03:12 GMT 2012
Sorry to bother you in the matter of my interest, but I am a Molpro user
and have a problem I can`t fix.
I would appreciate it if you would mind advise me how to deal with
that... Namely, I want to perform an RI-MP2
calculation of interaction energy between two quarternary ammonium ions
with one long aliphatic chain.
Here is the error communicate extracted from the end of output file:
MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS
nelec= 177 ms2= 0
? SPIN not possible
? The problem occurs in putocc
GLOBAL ERROR fehler on processor 0
Note hat the input lines were:
***, graphene_opt histydyne_opt
As I neither have an idea what to do with that, nor found any solution
on the internet forums, I`ve decided to ask you, this question.
I would be grateful if you look at my case...
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