Yura Vishnevskiy
yuri.vishnevskiy@gmail.com
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$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 $END
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$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
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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?