[molpro-user] NEVPT2 problem with record file

[Wanyi Jiang]

Hi,

I am trying to run NEVPT2 but there are problems with file records
when specific configurations are used.  It seems that NEVPT2 is trying
to read some file which is empty for some molecular systems.
The version of MOLPRO is 2009.1 Any advice is appreciated.

Here is the information about orbitals:

 Number of irreps:              8
 Number of frozen orbitals:     1   0   0   0   1   0   0   0
 Number of inactive orbitals:   1   0   0   0   1   0   0   0
 Number of occupied orbitals:   3   1   1   0   3   1   1   0
 Number of valence orbitals:    2   1   1   0   2   1   1   0
 Number of external orbitals:   5   2   2   1   5   2   2   1

The error message is

 FILE 6 RECORD   10006 OFFSET=          0. NOT FOUND

 Records on file 6

 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT
PREV   PARENT  MPP_STATE
   1    4000  MOs          4096.     1821.         df          0
0      0      1
   2    4001  KOP          5917.     2352.         df          0
0      0      1
   3    4002  KOP(AO)      8269.     5068.         df          0
0      0      1
   4   10001  KTR         13337.     2352.         df          0
0      0      1
   5   10002  KTR         15689.     2352.         df          0
0      0      1
   6   10005  KTR         18041.     5064.         df          0
0      0      1

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