[GAMESS] oxacyclooctane (オキサシクロオクタン)

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 oxacyclooctane (オキサシクロオクタン) 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 -2.3752425116 4.2827102396 0.6099923057
C 6.0 -1.2678254348 1.6409462711 -0.1744634683
O 8.0 -1.5941958352 4.0684729785 -0.5591028553
C 6.0 -0.6515113334 3.0092325503 -0.4582078558
H 1.0 -0.1129702734 2.9714648430 -1.4112750700
H 1.0 0.0851806660 3.2604876163 0.3139026588
C 6.0 -3.8476837116 4.0401317635 0.2971298625
H 1.0 -2.2454535049 5.3331118530 0.8924289956
H 1.0 -2.0406804310 3.6836644723 1.4641517825
C 6.0 -4.2070234517 2.5997044971 -0.0890921716
H 1.0 -4.1508362651 4.7022170835 -0.5241016982
H 1.0 -4.4438908196 4.3242748848 1.1723084407
C 6.0 -3.5441684243 2.1021315526 -1.3774424955
H 1.0 -5.2938396809 2.5779450160 -0.2442594858
H 1.0 -4.0107185780 1.9190234580 0.7468849351
C 6.0 -2.3319546624 1.1873701113 -1.1739474945
H 1.0 -1.8588034805 1.0196380181 -2.1494186507
H 1.0 -2.6967765708 0.2054705792 -0.8445648673
H 1.0 -0.4607166570 0.8975056103 -0.1694554618
H 1.0 -1.6935241544 1.6180531760 0.8339632348
H 1.0 -3.2833687731 2.9407575109 -2.0332463329
H 1.0 -4.2871155096 1.5203114210 -1.9393177320
$END
to here -----

Results of geometrical optimization...
HOMO (-6.34 eV):



LUMO (+2.39 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/