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

[sasha medvedev]

 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)    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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