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Pavel Strashnov
paulvstrashnov@mail.ru

On Mon Nov 15 '10 2:51pm, Yura Vishnevskiy wrote
------------------------------------------------
>Dear Firefly users and developers,
>I got problems with DLC generation. Here are my input files:

>------------------------------------------------------------------------
>

 $CONTRL SCFTYP=RHF runtyp=rsurface d5=.true.
         DFTTYP=PBE0 COORD=UNIQUE NZVAR=300
         inttyp=hondo $END
 $SYSTEM TIMLIM=900000 MWORDS=100 $END
 $STATPT NSTEP=200 method=gdiis
        NPRT=-2 NPUN=-2
 $END
 $ZMAT dlc=.t. auto=.t. scan=.t. orttol=1d-9
       NONVDW(1)=1,14 IFZMAT(1)=1,1,14
 $END
 $surf orig1=10 disp1=-0.2 ndisp1=45 reuse=.t. $end
 $SCF DIRSCF=.T. NCONV=6 $END
 $BASIS GBASIS=N31 ngauss=6 NDFUNC=1 NPFUNC=1 $END
 $DATA
Methyl-Boradamantan
Cn 3

B   5.0        0.000000000      0.000000000     -1.147372469     
C   6.0        0.322259426     -1.541353810     -1.147435038     
H   1.0       -0.151012267     -2.018327553     -0.278384938     
H   1.0       -0.149298773     -2.017856473     -2.017706465     
H   1.0        1.385005970     -1.800875887     -1.146524526     
N   7.0        0.000000000      0.000000000      8.852627531     
H   1.0       -0.664892407     -0.596487698      9.332422672     
 $END

>------------------------------------------------------------------------

>

 $CONTRL SCFTYP=RHF runtyp=rsurface d5=.true.
         DFTTYP=PBE0 COORD=UNIQUE NZVAR=300
         inttyp=hondo $END
 $SYSTEM TIMLIM=900000 MWORDS=100 $END
 $STATPT NSTEP=200 method=gdiis
        NPRT=-2 NPUN=-2
 $END
 $ZMAT dlc=.t. auto=.t. scan=.t. orttol=1d-9
       NONVDW(1)=1,11 IFZMAT(1)=1,1,11
 $END
 $surf orig1=10 disp1=-0.2 ndisp1=45 reuse=.t. $end
 $SCF DIRSCF=.T. NCONV=6 $END
 $BASIS GBASIS=N31 ngauss=6 NDFUNC=1 NPFUNC=1 $END
 $DATA
Methyl-Boradamantan
Cn 3

B     5.0        0.000000000      0.000000000      1.491644979  
C     6.0       -0.135351262     -1.568853958      1.491707548  
H     1.0        0.391635625     -1.985717088      0.622657447  
H     1.0        0.389878046     -1.985454603      2.361978975  
N     7.0        0.000000000      0.000000000     -8.508355021  
H     1.0       -0.809668324     -0.377248846     -8.988150162  
C     6.0       -1.576871706     -2.110718485      1.490425811  
H     1.0       -1.769972214     -2.728952913      0.606340417  
H     1.0       -1.771624134     -2.728740276      2.374297244  
H     1.0       -2.309529361     -1.295660164      1.489642963  
 $END

>------------------------------------------------------------------------
>
>
>These are just simulations of simple reactions BMe3 + NH3 and BEt3 + NH3, that is 1D potential energy scans.

>Firefly generates correct structures from symmetry-unique parts. The long B...N distances correctly defined with NONVDW. Nevertheless, Firefly reports "ERROR: UNABLE TO PROJECT DLC!". Any ideas why this happens?

>

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