[molpro-user] Restart CASSCF Calculation

[rossi at york.cuny.edu]

Hello:

Gosh, I am frustrated.

Can someone point me to an example input (or give me pointers) on how to
perform a CASSCF calculation, save the orbitals in one job to a permanent
file and,then in a separate job, to use those orbitals as the starting
guess for a new CASSCF calculation with the same basis set but a NEW
geometry.

1) The first CASSCF job works perfectly.

2) The second job (input shown below) crashes.

***,New Molecule - Excited state
memory,128,m

print, basis,orbitals

FILE,1,./int/second.int,new
FILE,2,./wfu/second.wfu,new
FILE,3,./wfu/first.aux,old

BASIS=6-31G*

geomtyp=xyz
geometry={
...
...
...
}

{casscf
start,2140.3
 closed,5,5
    occ,11,10
     wf,30,1,0
 state,2; weight,0,1;
 orbprint,20
}
optg
---

And this is the error I get

IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV  
PARENT  MPP_STATE
   1     500  VAR          4096.    54801.         df          0      0     
0      1
   2     700  GEOM        58897.    31749.         df          0      0     
0      1
   3     610  BASINP      90646.     8192.         df          0      0     
0      1
   4    1000  BASIS       98838.     1879.         df          0      0     
0      1
   5    2140  MCSCF      100717.    13056.         df          7      0     
0      1
   6    2141  MCSCF      113773.    16128.         df          0      0     
0      1
   7    2140  MCSCF      129901.     3072.         df          0      5     
5      1

 ? Error
 ? I/O error
 ? The problem occurs in readw
Read error in iow_direct_read; fd=11, l=16128, p=113773; read returns 0

 GA ERROR fehler on processor   0
0:0:fehler on processor   0:: -1079207560
  0: ARMCI aborting -1079207560 (0xbfac9978).
1:SigIntHandler: interrupt signal was caught: 2

Can someone please help me?

Regards,

Angelo