kyoroski: [GAMESS] dimethylvinylphosphine

2010/08/06

[GAMESS] dimethylvinylphosphine

GAMESS calculation results - kyoroski

ジメチルビニルホスフィンの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 -4.1653943238 1.9629129978 0.0463109407
C 6.0 -2.9942504670 2.5981288517 0.1597618072
H 1.0 -5.0978631319 2.5157058243 0.0941550822
H 1.0 -4.2359924803 0.8874556059 -0.0907567560
H 1.0 -2.9850081438 3.6762502614 0.3014252037
P 15.0 -1.4610640557 1.6392412587 0.0803460445
C 6.0 -0.4871851273 2.5065738804 1.3841036629
C 6.0 -0.6724402977 2.4519648775 -1.3760711861
H 1.0 -0.9014897978 2.2864509182 2.3726435484
H 1.0 -0.4881878858 3.5921155008 1.2464900232
H 1.0 0.5507956264 2.1610211819 1.3693367680
H 1.0 -1.2095632559 2.1901348622 -2.2926621857
H 1.0 0.3615840522 2.1102583960 -1.4820167465
H 1.0 -0.6640078094 3.5423899909 -1.2837735328
$END
ここまで-----

最適化構造。
↓ビニル基のπ軌道 (-7.59 eV)。