[GAMESS] vinyltrimethylsilane

GAMESS calculation results - kyoroski

ビニルトリメチルシランの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=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.8584821181 1.6923807689 0.1245510883
C 6.0 -5.7099800692 2.3791977246 0.0984776822
H 1.0 -7.8107056346 2.2159603864 0.1599326887
H 1.0 -6.8977293857 0.6074050419 0.1120264836
Si 14.0 -3.9953385200 1.6612977132 0.0377730396
C 6.0 -4.0447951294 -0.2125254386 -0.0160198148
C 6.0 -3.0475000773 2.2099797017 1.5633365488
C 6.0 -3.1188364486 2.2992592109 -1.4958229862
H 1.0 -3.6523835088 1.9949653412 -2.4012504158
H 1.0 -2.1004829889 1.9029036724 -1.5493534025
H 1.0 -3.0603694398 3.3917186777 -1.4824106060
H 1.0 -4.5404956877 -0.6153093406 0.8723483950
H 1.0 -3.0308165399 -0.6220170228 -0.0537806704
H 1.0 -4.5855561362 -0.5631417661 -0.9002118309
H 1.0 -3.5384883615 1.8525278277 2.4734047757
H 1.0 -2.9884368422 3.3014497418 1.6110361341
H 1.0 -2.0282049614 1.8127999363 1.5460444152
H 1.0 -5.7279688223 3.4647495957 0.1128410703
$END
ここまで-----

最適化構造。
↓HOMO (-6.94 eV)。



↓LUMO (+0.22 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/