[molpro-user] about the optimization with MULTI

[Andy May]

The problem is the basis input; the bracket following the 'basis=' must
be on the same input line, i.e.:

basis={

instead of:

basis=
{

Best wishes,

Andy

On 22/03/10 06:42, 迷阳 wrote:
> Hi-
>  
> I met some problem with the optimizaation with MULTI. I was told that
> there is some input errors, but since I just started to use molpro, I
> was not able to find out the problem.
> Can anyone give me some suggestion about that? Thank you.
>  
> The output file displayed as following:
>  
> ***,laO2 geometry optimization
>   memory,1000,m
>  
>   r=2.21 ang
>   a=67
>   geometry={La;
>             O,  La,  r
>             O,  La,  r,   O,   a}
>   basis=
>   {
>   spd,O,avtz;c;
>  
>   spdfg,La,ECP28MWB_SEG;c;
>  
>   ECP, la, ECP28MWB;}
>  
>   {hf;occ,13,5,8,3;closed,9,3,5,1;wf,45,1,3;}
>  
>  
>   {multi;
>   occ,13,5,8,3;
>   closed,9,3,5,1;
>   wf,45,1,3;state,2;
>   cpmcscf,nacm,1.1,2.1,accu=1.0d-7,record=5100.1
>   cpmcscf,grad,1.1,spin=1.5,accu=1.0d-7,record=5101.1
>   cpmcscf,grad,2.1,spin=1.5,accu=1.0d-7,record=5102.1
>   }
>  
>   {Force
>   SAMC,5100.1
>   conical,6100.1}
>  
>   {Force
>   SAMC,5101.1
>   conical,6100.1}
>  
>   {Force
>   SAMC,5102.1
>   conical,6100.1}
>  
>   optg, startcmd=multi
>   ---
>  Variables initialized (631), CPU time= 0.01 sec
>  Commands  initialized (426), CPU time= 0.03 sec, 469 directives.
>  Default parameters read. Elapsed time= 0.39 sec
>  Checking input...
>  No subdirectives defined for OCC
>  No subdirectives defined for CLOSED
>  Unknown directive MULTI for program HF-SCF
>  ? Error
>  ? input errors
>  ? The problem occurs in check_commands
> Job ran on Machine=co-compute1
> 
> THE_END_OF_FILE
> THE_END_OF_FILE
> THE_END_OF_FILE
> THE_END_OF_FILE
> THE_END_OF_FILE
>  
> 
> 
> 
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