[molpro-user] Problem to use OPT keyword

Utpal Sarkar utpal.sarkar at physik.uni-regensburg.de
Fri Jun 9 23:05:09 BST 2006


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




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