kyoroski: [GAMESS] methyl vinyl sulfone

2010/08/03

[GAMESS] methyl vinyl sulfone

GAMESS calculation results - kyoroski

メチルビニルスルホンの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 -5.4545293065 0.2640442658 0.0194614874
C 6.0 -4.3047028368 0.9248964811 0.2077299265
S 16.0 -2.8273583242 0.0265082715 0.3973020311
C 6.0 -1.5949244249 1.2402240694 0.0005811538
H 1.0 -1.7488321853 1.5839019232 -1.0242423676
H 1.0 -0.6137696350 0.7684233957 0.0893653367
H 1.0 -1.6702749964 2.0710850350 0.7048863638
H 1.0 -6.3937256437 0.7986822292 -0.0864423996
H 1.0 -5.4881823125 -0.8211184028 -0.0311755307
H 1.0 -4.2658768329 2.0024425250 0.2726613911
O 8.0 -2.7561261051 -1.0036578778 -0.6220185314
O 8.0 -2.6676736927 -0.3063853040 1.7997499551
$END
ここまで-----

最適化構造。
↓HOMOよりみっつ低い軌道 (-8.60 eV)。