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

[Hill, John Grant]

Gerry,

Try:

symmetry,x,y,z


HTH,

Grant

On 27 Jan 2011, at 07:41, "GHOFFMAN" <ghoffman at edinboro.edu> 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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