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#1 2017-10-17 14:27:17

fgendron
Member
Registered: 2017-10-17
Posts: 1

Generate Grid file with Molcas 8.2

Dear all,
I am trying to generate a simple grid file containing orbitals with the Molcas version 8.2
I don't want to generate the lus file but the grid file.

I used the following input as suggested in the manual:

 &GRID_IT &END  
   TOTAL
   NOLUSCUS
   SELECT         
     1:54-57       
   NPOINTS        
    100 100 100

It run properly but didn't create a grid file.
I have tried few different combinations with the ASCII tag but I've never got a grid file.

It used to work properly with the previous versions of the code.
I am wondering if anyone could suggest me something ?
Fred

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