kyoroski: [GAMESS] 1,3-butadiene

2010/07/09

[GAMESS] 1,3-butadiene

1,3-ブタジエンのπ軌道。
DFT, B3LYP/6-31G(d)で構造最適化＆計算。

ここから入力ファイルの中身-----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1239939214 1.2238560269 0.1059725242
C 6.0 -3.9908907316 1.8938823772 -0.1321032023
C 6.0 -2.6840225261 1.3140294664 0.0535620469
C 6.0 -1.5502889350 1.9832495223 -0.1848541474
H 1.0 -2.6276783633 0.2853193784 0.4036097812
H 1.0 -1.5473427010 3.0102376992 -0.5349133184
H 1.0 -0.5871068582 1.5062066961 -0.0310976074
H 1.0 -6.0874912222 1.7003021720 -0.0475774738
H 1.0 -5.1263768737 0.1966558159 0.4554607173
H 1.0 -4.0474723492 2.9227138823 -0.4816780598
$END
ここまで-----

↓最も準位の低いπ軌道 (-8.60 eV)。