Hi.
I've just installed RED/XRED and Gamess and I've got problem with pptimization of molecules. I get:
rungms [OK]
gamess.01.x [OK]
ddikick.x [OK]
resp [OK]
The structure is being optimized ... [FAILED]
And in log file I can read:
[cut]
ERROR! THERE ARE NO BASIS FUNCTIONS DEFINED.
CHECK YOUR $BASIS/$DATA INPUT FOR ERRORS. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Feb 4 12:00:21 2005
[cut]
and in the input automaticaly generated there is:
[cut]
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0
DIFFSP=.F. $END
$GUESS GUESS=HUCKEL $END
$DATA
Butan
C1
$END
[cut]
Every step is done according to the tutorial. I suppose gamess is installed properly - it passed all 37 test. I suppose there is some tiny mistake in my procedure but I can't find it. So what may be the problem?
Thanks in advance and regards
Tomasz Jasinski
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Received on Tue Mar 01 2005 - 07:53:00 PST
