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

[Sham]

Hello Gerry,
Your first multi has 26 electrons for F2 molecules which is not correct.
Regards,
Sham

On Thu, 27 Jan 2011, Andy May wrote:

> 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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