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cannot show the polarizability values
Patrick SK Pang
pangsiukwong@gmail.com
I try to calculate the polarizability of DNA base pairs in water. The input is:
$CONTRL RUNTYP=TDHF NOSYM=1 $END
$CONTRL SCFTYP=RHF MAXIT=1000 $END
$CONTRL DFTTYP=B3LYP1 $END
$CONTRL ICHARG=-2 MULT=1 $END
$CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END
$SCF DIRSCF=.TRUE. NCONV=9 $END
$SYSTEM TIMLIM=300000 MWORDS=200 $END
$P2P P2P=.T. DLB=.T. $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$PCM SOLVNT=WATER $END
$DATA
Molecule specification
C1However, the output cannot show the polarizability as follows. Please advise.
MAXIMUM RESPONSE VECTOR ERROR= 2.674557E+46
MAXIMUM RESPONSE VECTOR ERROR= 8.023672E+46
MAXIMUM RESPONSE VECTOR ERROR= 2.407102E+47
ALPHA XX = ****************************** UA CONV. TO 4.81E+47 IN ** ITER.
ALPHA YX = ******************************
ALPHA ZX = ******************************
Tue Jan 13 '15 3:20pm
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