kyoroski: [GAMESS] 1-oxacycloprop-2-ene (1-オキサシクロプロプ-2-エン)

2011/01/16

[GAMESS] 1-oxacycloprop-2-ene (1-オキサシクロプロプ-2-エン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of 1-oxacycloprop-2-ene (1-オキサシクロプロプ-2-エン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! 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 -1.5720558156 2.3964310470 -0.0871540196
O 8.0 -2.8243270951 2.8648238878 0.0128135554
C 6.0 -1.7977281026 3.6402184376 -0.3644859633
H 1.0 -1.5831589123 4.6219723232 -0.6521578378
H 1.0 -1.0200278972 1.5179448869 0.0399697537
$END
to here -----

Results of geometrical optimization...
HOMO−１ (-9.58 eV):