[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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