[molpro-user] Using dhf basis sets on molpro 2010.

[Andy May]

Sasha,

Thanks, I made a bug report about the problem:

https://www.molpro.net/bugzilla/show_bug.cgi?id=4268

Best wishes,

Andy

On 09/01/14 19:40, sasha medvedev wrote:
> Dear molpro users.
> We faced the following problem: when we use a dhf-nzvp/pp-1c basis sets
> in our program (which are taken from turbomole basis set library:
> http://www.cosmologic.de/basis-sets/basissets.php)
> <http://www.cosmologic.de/basis-sets/basissets.php>  we receive this
> message in the console window:
> (the input file is attached to this mail)
>
> $ molpro -n 1 dhf_1c_even1_rbhe.inp  &
> [1] 7111
> $ At line 986 of file parse.F (unit = 50, file = 'init_job5000007203')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
> marker, possibly use REWIND or BACKSPACE
>
> [1]+  Exit 2                  molpro -n 1 dhf_1c_even1_rbhe.inp
> ----------------------------------------
>
> You noticed, that we didn't use parallel execution here. If we try to
> parallel this task, we receive the following message:
>
> $ molpro -n 4 dhf_1c_even1_rbhe.inp  &
> [1] 7279
> $ At line 986 of file parse.F (unit = 50, file = 'init_job5000007374')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
> marker, possibly use REWIND or BACKSPACE
>
> [1]+  Exit 2                  molpro -n 4 dhf_1c_even1_rbhe.inp
> --------------------------------------
> So, we think, that this error is not connected with parallelism.
> I also post here the end of the dhf_1c_even1_rbhe.out file (they are
> equal in both cases -  non-parallel and parallel regimes):
>
>   **********************************************************************************************************************************
>   SETTING A_RB_NODUMMY_A(1)               =     -23.92317041  AU
>   ZSYMEL=X  Y
>
>
>
>   Recomputing integrals since geometry and symmetry changed
>
>
>   Using spherical harmonics
>
> There are no pieces of information  concerning the status of the
> calculations in the dhf_1c_even1_rbhe.out file.
> How can we fix this error?
> We use molpro 2010.1.
>
>
>                   Alexander Medvedev,
>                   student of the 5th course
>                   of the Chemistry department
>                   of the Moscow State University,
>                   Chair of laser chemistry.
>
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