[molpro-user] Direct UMP2 problem

Richard Wheatley pczrjw at unix.ccc.nottingham.ac.uk
Mon Oct 18 16:12:21 BST 2004


When doing an unrestricted MP2 calculation on O2-H2O with 'gdirect' I get
the following failure. Is this a known problem? It occurs on Linux and
Tru64 Unix. The non-direct calculation works fine, and so does the direct 
unrestricted SCF calculation.
Thanks, Richard Wheatley.

1PROGRAM * UMP2 (Unrestricted open-shell)     Authors: U. Schumann,
H.-J. Werner
, 2001

                    Integral-direct implementation by R. Lindh,
M. Schuetz, and
H.-J. Werner, 1997


 Number of core orbitals:          3 (  3 )
 Number of closed-shell orbitals:  9 (  9 )
 Number of active  orbitals:       2 (  2 )
 Number of external orbitals:    318 (318 )

 FILE 1 RECORD  1300 OFFSET=          1. NOT FOUND

 Records on file 1

 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV
PAREN
T  MPP_STATE
   1     600  BASINP       4096.    11230.         df          0      0
0
    0
   2     500  VAR         15326.    34162.         df          0      0
0
    0
   3     700  GEOM        49488.    23998.         df          0      0
0
    0
   4     960  ABASIS      73486.        2.         df          0      0
0
    0
   5     900  SYMINP      73488.      747.         df          0      0
0
    0
   6     950  ZMAT        74235.      199.         df          0      0
0
    0
   7    1000  BASIS       74434.     7139.         df          0      0
0
    0
   8    1100  S           81573.    55280.         df          0      0
0
    0
   9    1400  T          136853.    55280.         df          0      0
0
    0
  10    1410  V          192133.    55280.         df          0      0
0
    0
  11    1200  H0         247413.    55280.         df          0      0
0
    0
  12    1210  H01        302693.    55280.         df          0      0
0
    0
  13    1080  AOSYM      357973.      340.         df          0      0
0
    0
  14    1600  SMH        358313.    55278.         df          0      0
0
    0
  15     129  P2S        413591.     1476.         df          0      0
0
    0
  16    1650  MOLCAS     415067.   285221.         df          0      0
0
    0
  17    1700  OPER       700288.   165874.         df          0      0
0
    0

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

 ERROR EXIT



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