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

[Peter Burger]

Dear Alexander,

thanks for your reply. The problem is that I would need the patch now 
and have only access to the binary
version of 2015. For the 2012 version I also have the source. Would the 
patch also work for the 2012 version?

Cheers

Peter

  Am 06.06.2016 um 12:35 schrieb 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
>
>


-- 
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