[GAMESS] tetrahydrofuran (テトラヒドロフラン)

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 tetrahydrofuran (テトラヒドロフラン) 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 -2.4689134060 4.5617795955 0.1821388103
C 6.0 -2.5536907419 2.2960397346 -0.5541921064
O 8.0 -1.2154513968 4.2486725767 -0.4284578825
C 6.0 -1.1328991382 2.8213795590 -0.4842798568
H 1.0 -0.5304361771 2.5231807280 -1.3481859178
H 1.0 -0.6304773851 2.4710159177 0.4237726977
C 6.0 -3.4294587937 3.5053359617 -0.3094108346
H 1.0 -3.8831553600 3.8238307464 -1.2544477672
H 1.0 -4.2407922107 3.3142381764 0.3995623436
H 1.0 -2.7760906147 5.5747015007 -0.0989019692
H 1.0 -2.3460982355 4.5196855755 1.2690101937
H 1.0 -2.7159102619 1.5097934586 0.1903458590
H 1.0 -2.7644753575 1.8555112836 -1.5348685281
$END
to here -----

Results of geometrical optimization...
HOMO (-6.59 eV):



LUMO (+2.97 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/