AMBER Archive (2005)

Subject: AMBER: An error during minimization using RED

From: tomjas_at_poczta.onet.pl
Date: Tue Mar 01 2005 - 01:18:55 CST

 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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