[molpro-user] NEVPT2 problem with record file

[Wanyi Jiang]

Thank you, Prof. Cimiraglia.

There is always a CASSCF preceding the NEVPT2 job in my calculations.
What I observed is that when the inactive orbitals coincide with the
frozen orbitals, or when there is no inactive orbitals, there will be
file record errors. I am following the example provided in the Molpro
manual. Same error message appears if the configurations are modified
to freeze inactive orbitals. The input file is given below.

! $Revision: 2008.3 $
***,
memory,20,m
file,1,h2co.int
file,2,h2co.wf

gthresh,energy=1.d-9
gthresh,orbital=1.d-8
gthresh,civec=1.d-8

geomtyp=zmat
geometry
O,, 0.000000000, 0.000000000, 0.0196594609
C,, 0.000000000, 0.000000000, 2.3248507925
H1,, 0.000000000, 1.7597110083, 3.3972521023
H2,, 0.000000000, -1.7597110083, 3.3972521023
end

basis=6-31G*

{hf
wf,16,1,0}

{multi
closed,2,0,0,0
occ,6,2,4,0
wf,16,1,0
state,1
natorb,2140.2,state=1.1
}

{nevpt2,thrden=1.0d-10,thrvar=1.0d-10
core,2,0,0,0
closed,2,0,0,0
occ,6,2,4,0
orbit,2140.2,state=1.1
wf,16,1,0
state,1,1
}


And the error message appears after the possible evaluation of V(+1):

  **STARTING THE PERTURBATIVE CALCULATION**


 Maximum of off-diagonal core    Fock matrix is:     0.0000000000D+00
 Maximum of off-diagonal virtual Fock matrix is:     0.1062279688D-07


 CPU time for V(0)         0.00 secs.

 CPU time for V(+1)        0.00 secs.

 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.     3921.         df          0
0      0      1
   2    4001  KOP          8017.     7108.         df          0
0      0      1
   3    4002  KOP(AO)     15125.    17592.         df          0
0      0      1
   4   10001  KTR         32717.     7108.         df          0
0      0      1
   5   10002  KTR         39825.     7108.         df          0
0      0      1
   6   10005  KTR         46933.    16614.         df          0
0      0      1

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