[molpro-user] MP2-F12

[Glen Jenness]

Hans-Joachim,
I'm attaching both my output and error message files.

I apologize-I forgot to mention that I am using DF-MP2-F12 with MOLPRO2010.1.

Glen



> Dear Glen,
> the disk space in canonical MP2-F12 larger than for MP2, since all the
> integrals involving F12 have to be stored. It grows approximately as
> No^2 Nv^2, where No and Nv are the numbers of occupied and virtual
> orbitals,
> respectively.
>
> The DIRECT option is actually not implemented for F12 methods, so I
> wonder
> how it could work for you. I'll make a patch to exit with an error
> message
> if direct is attempted. You should use df-mp2-f12 instead.
>
> If the problem "Numerical result out of range" occurs with mp2-f12 or
> df-mp2-f12
> and direct is not set, please first check your output if there is any
> error
> message. If not, or if it does not help, please send the output
> showing the
> problem.
>
> Best regards
> Joachim
>
>
> --
> Prof. Hans-Joachim Werner
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart, Germany
> Tel.: (0049) 711 / 685 64400
> Fax.: (0049) 711 / 685 64442
> e-mail: werner at theochem.uni-stuttgart.de
>
>
>
> Am 11.11.2010 um 20:14 schrieb Glen Jenness:
>
>> Dear Users,
>> I have a couple questions regarding MP2-F12.
>>
>> 1)  Is it normal behavior to use a large amount of diskspace when
>> using
>> it?  I find even when I'm using it in direct that I can end up using a
>> large amount of disk.
>>
>> 2)  Every so often I get an error message like:
>>
>> "Last System Error Message from Task 2:: Inappropriate ioctl for
>> device
>>  2: ARMCI aborting 0 (0).
>> system error message: Invalid argument
>>  8: interrupt(1)
>> Last System Error Message from Task 5:: Numerical result out of range
>> Last System Error Message from Task 6:: Numerical result out of range
>> Last System Error Message from Task 7:: Numerical result out of range
>> "
>>
>> I'm guessing somewhere I'm either dividing by zero or generating
>> some very
>> large number-but it's not immediately clear where this error would be
>> coming from.
>>
>> Thank you for your time!
>> Glen Jenness
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test-f12.out
Type: /
Size: 24781 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20101112/1ddf1424/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test-f12.error
Type: /
Size: 1616 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20101112/1ddf1424/attachment-0001.bin>