[GAMESS] oxetane (オキセタン)

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 oxetane (オキセタン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -2.5529592481 4.1700648196 -0.0068808907
C 6.0 -2.5645125570 2.6818092028 -0.3428151339
O 8.0 -1.1494057345 4.2756102892 -0.3465006013
C 6.0 -1.0503244717 2.8348760204 -0.4509588713
H 1.0 -0.6142138085 2.5235712977 -1.4030616920
H 1.0 -0.4751375282 2.4169998886 0.3809372760
H 1.0 -2.9134809480 2.0237468461 0.4549399088
H 1.0 -3.0632226621 2.4335481421 -1.2838745404
H 1.0 -3.1761585417 4.8000259398 -0.6459227929
H 1.0 -2.7243747380 4.4155935433 1.0456608208
$END
to here -----

Results of geometrical optimization...
HOMO (-6.48 eV):



LUMO (+2.48 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/