[molpro-user] NEVPT2 - arg of npos too large

[Alexander Mitrushchenkov]

Dear Peter,

This was indeed a bug (hardcoded size). I increased it so hopefully it 
should be fine now. If you have a binary version of Molpro 2015, you 
should then wait for a next bug-fix update (approximately once a month). 
If you have a source code, I can send you fixed source files, so you 
will be able to recompile Molpro.

Best wishes,

Alexander

Le 26/05/2016 11:57, Peter Burger a écrit :
> Hello,
>
> here are the input & ouptut files.
>
> Best regards
>
> Peter
>
> Am 26.05.2016 um 11:39 schrieb Alexander Mitrushchenkov:
>> Hello,
>>
>> Can you please post the whole input, I'll take a look at the problem?
>>
>> Best wishes,
>>
>> Alexander
>>
>> Le 26/05/2016 à 09:14, Peter Burger a écrit :
>>> Dear experts,
>>>
>>> I have another question.
>>>
>>> NEVPT2 calculations for a single state of a CAS [13,14] active space 
>>> stop with the message
>>>
>>>  "arg of npos too large"
>>>
>>> What does this mean - what should/can I do?
>>>
>>> I am using the 2015.1 binary.
>>>
>>> Many thx in advance
>>>
>>> Peter
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>>
>
>
> -- 
> Univ.-Prof. Dr. Peter Burger
> Institut fuer Anorganische und Angewandte Chemie
> Universitaet Hamburg
> Martin-Luther-King-Platz 6
> D-20146 Hamburg
> Tel.:+49 040 42838 3662
> FAX                6097
> email:burger at chemie.uni-hamburg.de
> http://www.chemie.uni-hamburg.de/ac/burger/index.html


-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr

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