[molpro-user] hf error info

[Nick Wilson]

Dear Mingwei,

It seems that molpro is not parsing the [ and ] characters in your
comment line correctly. If I change:
***[Ti2Cl9]3+***
to
***(Ti2Cl9)3+***
then it works.

Best wishes,
Nick Wilson

Wang Mingwei wrote:
> hello everyone,
> 
> When I did a hf calculation, the .out file kept the same form. But the 
> process was going on. When I killed the job, the followed error information 
> came:
>  Variables initialized (303), CPU time= 0.00 sec
>  Default parameters read. Elapsed time= 0.01 sec
>  Checking input...
>  Passed
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> ******************************************************************************
> ****************************************************
> 
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> 
>  RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
> 
>  EMERGENCY STOP
> 
>  GA ERROR termxy
> 
>  GA ERROR ^@^@^@^@
> 0:0:termxy:: 0
>   0: ARMCI aborting 0 (0).
> 
> And the input file:(What is the most strange is that I once got the normal 
> convergence result with the same input file.)
> 
> ***[Ti2Cl9]3+***
>  memory,200,m
>  gprint,orbital,basis
>  geomtyp=xyz
>  geometry={
>  7
>  This is geometry input for TiCl6 with an xyz file
>  Ti,0.0000,0.0000,1.6082
>  Cl,0.0000,1.9044,0.0000
>  Cl,1.6492,-0.9522,0.0000
>  Cl,-1.6492,-0.9522,0.0000
>  Cl,-1.7719,1.0230,2.7907
>  Cl,0.0000,-2.0460,2.7907
>  Cl,1.7719,1.0230,2.7907
>  }
>  basis={
>  Ti=ecp1
>  spdf,Cl,cc-pVTZ;}
> 
>  dkroll=1;
> 
>  hf;
> ***********************
> Mingwei Wang
> College of Chemistry and Molecular Engineering
> Peking University
> Beijing, P. R. China
> ***********************
> mingwei at hpsv.pku.edu.cn
>