[molpro-user] How can one use Argos integral program (sorry if this post appears twice)

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Wed May 8 19:15:29 BST 2013


Dear Developers and Users of Molpro,

I would like to use the Argos integral program which
according to the manual can be switched to with the
keyword INTYP=INTP. However the job crashes when I do
so, with the error:

  FILE 1 RECORD    1290 OFFSET=          0. NOT FOUND

  Records on file 1

  IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT PREV 
   PARENT  MPP_STATE
    1     500  VAR          4096.   102002.         df          0      0 
      0      0
    2     610  BASINP     106098.     8192.         df          0      0 
      0      0
    3     700  GEOM       114290.    24454.         df          0      0 
      0      0
    4     900  SYMINP     138744.      282.         df          0      0 
      0      0
    5     950  ZMAT       139026.      127.         df          0      0 
      0      0
    6     970  AOBASIS    139153.      271.         df          0      0 
      0      0
    7    1000  BASIS      139424.     1082.         df          0      0 
      0      0
    8     129  P2S        140506.      132.         df          0      0 
      0      0
    9     960  ABASIS     140638.      195.         df          0      0 
      0      0
   10    1100  S          140833.      214.         df          0      0 
      0      0
   11    1400  T          141047.      214.         df          0      0 
      0      0
   12    1410  V          141261.      214.         df          0      0 
      0      0
   13    1200  H0         141475.      214.         df          0      0 
      0      0
   14    1210  H01        141689.      214.         df          0      0 
      0      0
   15    1080  AOSYM      141903.       41.         df          0      0 
      0      0
   16    1600  SMH        141944.      212.         df          0      0 
      0      0
   17    1300  ERIS       142156.    50121.         df          0      0 
      0      0

  ? Error
  ? Record not found
  ? The problem occurs in readm

  ERROR EXIT
  CURRENT STACK:      MAIN

I wonder if it is possible to fix it.
Many thanks!

Best regards,
Evgeniy

-- 
_______________________________________
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
_______________________________________






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