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Michael D. Bartberger
mbartber@amgen.com

I am trying to use Firefly's DLC-based dihedral scan capbilities for a very simple model system.  This is my initial attempt at relaxed surface scanning using Firefly.  I have tried to piece together an input file using the documentation and various DLC-based examples posted here, unfortunately without success.  I am clearly missing something, but am a bit lost in the various keywords and options.  Below is my (failed) example for 2,2'-bipyridine (sadly, I must admit I could not make this work for simple butane, either.)  I receive the "ERROR: UNABLE TO PROJECT DLC!" message each time.  I have experimented with the DLCTOL value, with no success.

If someone could offer a hint as to what I am doing wrong or missing in this simple chemical system, I would appreciate it very much.

Thank you!
Best wishes,
-Michael


$contrl scftyp=rhf dfttyp=b3lyp1 runtyp=rsurface nzvar=54 $end
$system memory=30000000 $end
$statpt nstep=100 nprt=-1 npun=-2 method=gdiis $end
$basis gbasis=n31 ngauss=6 ndfunc=1 $end
$zmat dlc=1 auto=1 ifzmat(1)=3,5,6,7,12 scan=.t. $end
$zmat dlctol=1d-6 $end                
$surf orig1=0 disp1=15 ndisp1=24 reuse=.t. $end
$data
Relaxed scan of N-C-C-N dihedral in 2,2'-bipyridine
C1
C    6.0    -0.67180   2.54970   0.00010
C    6.0    -1.95230   1.99050   0.00010
C    6.0    -2.09380   0.60100  -0.00000
C    6.0    -0.94680  -0.19690  -0.00010
N    7.0     0.27780   0.36910  -0.00010
C    6.0     0.44690   1.70880   0.00000
C    6.0     1.82280   2.26820   0.00000
C    6.0     2.03730   3.65110  -0.00010
C    6.0     3.34470   4.14420  -0.00010
C    6.0     4.41560   3.24760  -0.00010
C    6.0     4.15090   1.87570  -0.00010
N    7.0     2.87880   1.42660   0.00000
H    1.0    -0.55650   3.62870   0.00020
H    1.0    -2.82970   2.62990   0.00010
H    1.0    -3.08020   0.14770  -0.00010
H    1.0    -1.03330  -1.27810  -0.00020
H    1.0     1.20180   4.34350  -0.00010
H    1.0     3.52690   5.21450  -0.00010
H    1.0     5.43860   3.61130  -0.00010
H    1.0     4.96740   1.16160  -0.00010
$end