VBFile 4-4

return to Tutorial n°4

planar.inp

 $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end
 $SYSTEM TIMLIM=600000 MEMORY=100000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $DATA
  BLW-ED Analysis
  C1  
 C    6.0   0.0000000000   0.6097325637   1.7490045499
 C    6.0   0.0000000000   0.6038280097   0.4085967284
 C    6.0   0.0000000000  -0.6038307169  -0.4085950903
 C    6.0   0.0000000000  -0.6097309803  -1.7490029472
 H    1.0   0.0000000000   1.5343833559   2.3190652626
 H    1.0   0.0000000000  -0.3149186339   2.3230080652
 H    1.0   0.0000000000   1.5514513284  -0.1322302753
 H    1.0   0.0000000000  -1.5514569088   0.1322266423
 H    1.0   0.0000000000  -1.5343794820  -2.3190677945
 H    1.0   0.0000000000   0.3149214640  -2.3230051413
 $END

Localization of px-like pi orbitals to deconjugate keeping planar

 $BLW NBLOCK=3 ITER=50   $END

 $BLWDAT
  2 8 0
  3  7 13 14 18 22 28 29
  2 8 0
  33 37 43 44 48 52 58 59
  26 56 -1
 $END