kyoroski: [GAMESS] 1,3,5,7-octatetraene

2010/07/11

[GAMESS] 1,3,5,7-octatetraene

1,3,5,7-オクタテトラエンの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 -4.9674854286 1.1855330999 0.1063088319
C 6.0 -3.7275085434 1.8898839768 -0.1300620780
C 6.0 -2.5236994426 1.3256748619 0.0484673635
C 6.0 -1.2865187142 2.0317766435 -0.1899101932
C 6.0 -0.0829644952 1.4740475951 -0.0145930443
C 6.0 -6.1718962824 1.7488330325 -0.0749424014
C 6.0 -7.4556484931 1.0082034989 0.1713568305
H 1.0 -6.2420767902 2.7801847440 -0.4139642857
H 1.0 -4.9030653977 0.1532727322 0.4449805748
H 1.0 -3.8005205912 2.9215189407 -0.4677573622
H 1.0 -2.4495359509 0.2939375732 0.3858984721
H 1.0 -1.3459951183 3.0644258478 -0.5277747463
H 1.0 0.0364736462 0.4485203534 0.3203868558
H 1.0 0.8207866148 2.0436966361 -0.2066659432
C 6.0 -8.6780706957 1.8734999061 -0.1011888544
H 1.0 -7.5031953830 0.0272433029 0.4883432451
H 1.0 -8.5598265058 2.8489196142 -0.4167814788
H 1.0 -9.6250323859 1.4846911693 0.0296366917
$END
ここまで-----

↓最も準位の低いπ軌道 (-9.31 eV)。