[GAMESS] thiacycloheptane (チアシクロヘプタン)

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 thiacycloheptane (チアシクロヘプタン) 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=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 -1.1803335818 1.5252135365 -0.0869633983
C 6.0 -3.4198399736 3.1982481388 0.4260176034
S 16.0 -1.7124159367 3.2596603173 -0.1943911665
C 6.0 -2.2115364797 0.4844093636 -0.5081752634
H 1.0 -0.8036788722 1.3331038770 0.9230381982
H 1.0 -0.3153273259 1.4460502372 -0.7553532431
C 6.0 -4.1335696104 0.8688916855 1.1666107871
C 6.0 -3.6751107797 2.2599247476 1.6002261713
H 1.0 -2.8204256780 2.2057465325 2.2834529945
H 1.0 -4.5002810744 2.6916159709 2.1828118408
H 1.0 -3.6483076074 4.2216735822 0.7449594398
H 1.0 -4.0909219135 2.9833626366 -0.4120941626
C 6.0 -3.0312658557 -0.0539935822 0.6625922056
H 1.0 -3.5036018878 -0.9932534319 0.3462146045
H 1.0 -2.3656164107 -0.3170586427 1.4933897302
H 1.0 -1.6570384244 -0.3704260852 -0.9186059698
H 1.0 -2.8572460172 0.8417487096 -1.3179190356
H 1.0 -4.9165627889 0.9551298355 0.4037556848
H 1.0 -4.6059683427 0.3803929629 2.0289348310
$END
to here -----

Results of geometrical optimization...
HOMO (-5.61 eV):



LUMO (+1.58 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/