kyoroski: [GAMESS] dimethylvinylphosphine oxide

2010/08/05

[GAMESS] dimethylvinylphosphine oxide

GAMESS calculation results - kyoroski

ジメチルビニルホスフィンオキシドの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 -4.5763461208 1.6463361836 -0.2652869058
C 6.0 -3.2614940519 1.7401521101 -0.5074413892
H 1.0 -5.3064337659 2.1250682698 -0.9099698628
H 1.0 -4.9442727165 1.0852744921 0.5905050230
P 15.0 -2.0464606643 0.9855527148 0.5044421370
H 1.0 -2.9363537614 2.3106387882 -1.3716276162
C 6.0 -0.8797600795 2.3111985413 0.8188156296
H 1.0 -0.5448576175 2.7731752301 -0.1144953529
H 1.0 -0.0009166729 1.9228365990 1.3415209798
H 1.0 -1.3387519175 3.0826133576 1.4436530344
C 6.0 -1.1632477616 -0.0837499727 -0.6331793581
H 1.0 -0.8201623476 0.4707360083 -1.5115125890
H 1.0 -1.8093880203 -0.9002903981 -0.9678223107
H 1.0 -0.2884277964 -0.5171738194 -0.1400322363
O 8.0 -2.3877980719 0.2551655805 1.7751636964
$END
ここまで-----

最適化構造。
↓ビニル機のπ軌道 (-7.59 eV)。