Alexander V. Malutin
engager6@mail.ru
TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004979
THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006993
THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00013865
*** ROUNDOFF ERROR IN LIBE - TEST,DOTP= -0.2563072398E-06 -0.7003238419E-03
How can i solve this problem? May be i am missing something and should supply input files with some special keys to avoid such errors? As far as i can see such errors have unpredictable character, sometimes $LIBE supported input works just fine, but very often run fails due this nasty roundoff problem, witch is extremely annoying. Will grateful for any help regarding this matter.
Best regards
Alexander
Input file:
$SYSTEM MEMORY=128000000 $END
$CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE $END
$CONTRL UNITS=ANGS MULT=1 NZVAR=8 $END
$BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NFFUNC=1 $END
$MCSCF CISTEP=GUGA FULLNR=.TRUE. FORS=.FALSE. $END
$DRT GROUP=C1 SOCI=.TRUE. NMCC=5 NDOC=6 NVAL=3 NEXT=2 $END
$STATPT NSTEP=100 OPTTOL=1d-6 HSSEND=.TRUE. $END
$FORCE NVIB=2 VIBANL=.TRUE. PURIFY=.TRUE. TEMP(1)=0.001, 298.15, 398.15 $END
$GUESS GUESS=MOREAD NORB=67 $END
$DATA
Cyanamide NH2-CN MCSCF.
C1
N 7.0 0.0000000000 0.0000000001 1.2870668159
C 6.0 0.0000000001 0.0000000033 0.1424955716
N 7.0 0.0000000000 -0.0000000042 -1.1681804833
H 1.0 -0.0000000001 0.8498848363 -1.6742591359
H 1.0 -0.0000000001 -0.8498848188 -1.6742591918
$END
$ZMAT IZMAT(1)=1,1,2, 1,2,3, 1,3,5, 1,3,4,
2,2,3,5, 2,5,3,4, 3,2,3,4,5, 5,1,2,3 $END
$LIBE APTS(1)=1.0,0.0,0.0 $END
$VEC
....
....
....
$END