[GAMESS] oxacycloheptane (オキサシクロヘプタン)

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 oxacycloheptane (オキサシクロヘプタン) 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 -2.4309573703 4.6295060343 0.1682110616
C 6.0 -1.6603499085 1.6815775221 -0.9817255375
O 8.0 -1.4607069727 4.1013814646 -0.7307909602
C 6.0 -0.9419594054 2.8446924177 -0.3133799758
H 1.0 0.1148508409 2.8156746560 -0.6021453319
H 1.0 -0.9637818477 2.7433515034 0.7783254510
C 6.0 -3.8120242490 4.0147464751 -0.0196241604
H 1.0 -2.5003244956 5.7039622563 -0.0362150598
H 1.0 -2.0907293507 4.5337680210 1.2061001884
C 6.0 -3.8591722975 2.4906719167 0.0932511498
H 1.0 -4.2001579238 4.3059663325 -1.0035822075
H 1.0 -4.4893580970 4.4478710212 0.7261029193
C 6.0 -3.1800224363 1.7924809305 -1.0819018718
H 1.0 -3.4450476714 2.3044115261 -2.0156317503
H 1.0 -3.5850701361 0.7768315770 -1.1746789734
H 1.0 -1.2718128907 1.5628521337 -2.0012903810
H 1.0 -1.3931228377 0.7600349798 -0.4499600509
H 1.0 -4.9157146425 2.1939846302 0.0959736426
H 1.0 -3.4381788359 2.1554058990 1.0478279012
$END
to here -----

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



LUMO (+2.29 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/