kyoroski: [GAMESS] methyl vinyl sulfoxide

2010/08/02

[GAMESS] methyl vinyl sulfoxide

GAMESS calculation results - kyoroski

メチルビニルスルホキシドの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 -5.4775018882 0.3261812651 -0.0167054267
C 6.0 -4.3300371037 0.9897887358 0.1662564045
S 16.0 -2.8567611021 0.0565911110 0.5678950570
C 6.0 -1.6462904363 1.2900402492 0.0368733678
H 1.0 -1.8375231806 1.5854497649 -0.9977695317
H 1.0 -0.6482789168 0.8509082926 0.1081797245
H 1.0 -1.7030713103 2.1618633968 0.6932718183
H 1.0 -6.3934884121 0.8543415022 -0.2593821904
H 1.0 -5.5308510989 -0.7574558431 0.0540572645
H 1.0 -4.3205248917 2.0718467174 0.0827798347
O 8.0 -2.8114432881 -1.0850808421 -0.4039594938
$END
ここまで-----

最適化構造。
↓HOMOよりふたつ低い軌道 (-7.76 eV)。