[molpro-user] Problem to use OPT keyword

[Nick Wilson]

Dear Utpal,

OPTG is recommended method to start a geometry optimisation. If you wish 
to use opt then you must specify a method to use during the 
optimisation, for example:

opt,startcmd=hf

Best wishes,
Nick Wilson

Utpal Sarkar wrote:
> Dear Molpro user,
>                  I am facing some problame in molpro. When I am using
> "OPT" keyword molpro gives an error . The error looks like
> --------------
>  *** Long output written to logfile 
> /loctmp/molpro-tmp/sau02667/loctmp1/molpro-tmp/sau02667/TRIPHINYL/TEST/new3.log 
> ***
> 
>  ERROR IN GETHIS: NO DATA FOUND FOR HF-SCF
>  CURRENT STACK:      MAIN
> 
>  GA ERROR termxy
> 
>  GA ERROR ^@^@^@^@
> 0:0:termxy:: 0
>   0: ARMCI aborting 0 (0).
> tmp = /home/sau02667/pdir//usr/local/lib/molprop_2002_6_i4_p4_tcgmsg.exe.p
>  Creating: host=pc54185, user=sau02667,
>            file=/usr/local/lib/molprop_2002_6_i4_p4_tcgmsg.exe, 
> port=47943 --------------
> 
> However if I use "OPTG" it works very well.
> How can I fix the problem? My input is given below.
> 
> ***,test
> memory,64,m
> basis=6-31G
> geomtyp=xyz
> geometry={angstrom,
> 3
> optimization
> O, 0.00000, 0.00000, 0.0000
> H, 0.00000, 0.96000, 0.0000
> H, 0.00000, -0.320455, 0.904936
> }
> hf
> opt
> 
> 
> 
> Regards
> Utpal
>