return to Tutorial n°4
Two geometries are provided the planar and the twisted where a vinyl part C1 C5 has been twisted by 90°.
this second moieties has its pi orbitals along the y direction.
planar.inp and planar-deconj.inp
| Planar geometry
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| }
Localization of px-like pi orbitals to deconjugate keeping planar
| BLW part
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}
twisted.inp and twisted-blw.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 0.000000 0.000000 0.000000
C 6.0 0.000000 0.000000 1.489418
H 1.0 0.967527 0.000000 -0.478451
H 1.0 0.000000 0.967527 1.967869
C 6.0 -1.086858 0.000000 -0.746736
C 6.0 0.000000 -1.086858 2.236154
H 1.0 -2.072275 0.000000 -0.314213
H 1.0 -1.029400 0.000000 -1.820913
H 1.0 0.000000 -2.072275 1.803631
H 1.0 0.000000 -1.029400 3.310331
$END
Localization of px-like pi orbitals of atoms C2 and C6 and on py-like orbitals for C1 C5 toavoid hyperconjugaison
$BLW NBLOCK=3 ITER=50 $END
$BLWDAT
2 8 0
4 8 13 15 38 42 47 49
2 8 0
18 22 28 29 52 56 62 63
26 56 -1
$END
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