[molpro-user] Restart CASSCF Calculation

[Kirk Peterson]

Angelo,

Seth's comments are well taken, but I generally have pretty good luck  
dealing with just the binary file (file2).  I would
modify your input as such:

***,New Molecule - Excited state
memory,128,m
FILE,2,second.wfu      ! the "new" option is not really needed unless  
you want to wipe an existing file

print, basis,orbitals

BASIS=6-31G*

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

{casscf
occ,11,10
closed,5,5
wf,30,1,0
state,2; weight,0,1;
orbital,3100.2
start,3100.2
orbprint,20
}
optg
---


I never save file 1 any more since it's only really good for keeping  
the 2-electron integrals.  I've only had marginal success restarting
stuff from file 3 lately as well.

hope that helps,

-Kirk


On Jan 18, 2008, at 5:54 PM, rossi at york.cuny.edu wrote:

> 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