[GAMESS] m-xylene

m-キシレンのHOMO近辺の準位の軌道。
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 -2.4277417546 3.2400621359 -0.0144376686
C 6.0 -3.6660210441 2.5990876354 0.0024013777
C 6.0 -3.7332842551 1.2062265248 0.0419772749
C 6.0 -2.5613938273 0.4430177084 0.0648950049
C 6.0 -1.3200215114 1.0955248383 0.0470952031
C 6.0 -1.2438809346 2.4937630828 0.0090106449
H 1.0 -2.3899269030 4.3264626412 -0.0461185363
H 1.0 -4.5806554729 3.1856873745 -0.0157233977
C 6.0 -2.6170002627 -1.0553307350 0.1057917420
H 1.0 -4.7069416397 0.7224606563 0.0543842475
H 1.0 -0.4062840841 0.5045714160 0.0633957568
C 6.0 0.0821738196 3.1943263553 -0.0135336963
H 1.0 0.9134173931 2.4837926413 0.0423524985
H 1.0 0.1649470677 3.8734226454 0.8411541357
H 1.0 0.1899923736 3.7666121857 -0.9404631925
H 1.0 -3.6496836297 -1.4189305063 0.1254778581
H 1.0 -2.1135970245 -1.4270435032 1.0040600228
H 1.0 -2.1299170812 -1.4748965658 -0.7802795946
$END
ここまで-----

最適化構造。
↓HOMO (-6.14 eV)。



↓LUMO (+0.24 eV)。



モデリング: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
軌道計算: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
軌道表示: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/