[molpro-user] What's wrong with my input?

[Andy May]

Gerry,

The 'int' directive needs to come after geometry and basis
specification. Also, symmetry must be specified with 'symmetry'
directive. Please see below my attempt to fix the input.

Best wishes,

Andy

***,F2 (singlet ground state)
memory,40,M
symmetry,x,y,z;
geometry={
angstrom;
F1
F2,F1,rad
}
rad=1.5

basis={
 default=avqz
 spdfg,F,avqz
 s,F,0.034376;c,1.1,1.00;
 p,F,0.026272;c,1.1,1.00;
 d,F,0.0828;c,1.1,1.00;
}

int
{hf;wf,18,1,0;}
{multi;occ,3,1,1,0,2,1,1,0;wf,26,1,0}
{ccsd(t);wf,18,1,0}
optg
{multi;occ,3,1,1,0,3,1,1,0;closed,2,1,1,0,2,1,1,0;wf,18,1,0;state,2}
{ci;wf,26,1,0;state,2}
optg

On 27/01/11 04:28, GHOFFMAN wrote:
> I have been trying to adapt my input files to the format changes made, but there is still a problem.  I'm trying to run a calculation on the fluorine molecule.  Below is my output file (the first portion of which is my input file).  What is my mistake?
> 
> Thank you.
> 
> Gerry Hoffman
> 
> 
> v
>  Primary working directories    : /tmp/ghoffman
>  Secondary working directories  : /tmp/ghoffman
>  Wavefunction directory         : /home/ghoffman/wfu/
>  Main file repository           : /tmp/ghoffman/
> 
>  ARCHNAME  : Linux/i686
>  FC        : /usr/bin/gfortran
>  FCVERSION : 4.3.2
>  BLASLIB   : -L/usr/lib -lblas
>  id        : edinb
> 
>  Nodes     nprocs
>  claymore     1
>  ga_uses_ma=false, calling ma_init with nominal heap.
>  GA-space will be limited to   8.0 MW (determined by -G option)
> 
>  MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0 MB/sec
>  default implementation of scratch files=df
> 
>  ***,F2 (singlet ground state)
>  memory,40,M
>  int; x,y,z;
>  geometry
>  ang
>  F1
>  F2 , rad
>  end
>  rad=1.5
> 
>  basis
>  default=avqz
>  spdfg,F,avqz
>  s,F,0.034376;c,1.1,1.00;
>  p,F,0.026272;c,1.1,1.00;
>  d,F,0.0828;c,1.1,1.00;
>  end
> 
>  {hf;wf,18,1,0;}
> 
>  {multi;
>  occ,3,1,1,0,2,1,1,0;
>  wf,26,1,0;}
> 
>  {ccsd(t);wf,18,1,0;}
> 
>  optg
> 
>  {multi;
>  occ,3,1,1,0,3,1,1,0;
>  closed,2,1,1,0,2,1,1,0;
>  wf,18,1,0;
>  state,2;}
> 
>  {ci;wf,26,1,0;state,2;}
> 
>  optg
> 
> 
>  Variables initialized (632), CPU time= 0.00 sec
>  Commands  initialized (426), CPU time= 0.03 sec, 469 directives.
>  Default parameters read. Elapsed time= 0.08 sec
>  Checking input...
> 
>  Unknown command or directive X
> 
>  GLOBAL ERROR checkinp on processor   0
> 
> 
> Gerald J. Hoffman
> Assistant Professor of Chemistry
> Edinboro University of Pennsylvania
> Edinboro, PA 16444
> 
> 814-732-2813
> 
> ghoffman at edinboro.edu
> 
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