[GAMESS] thiacyclohexane (チアシクロヘキサン)

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 thiacyclohexane (チアシクロヘキサン) 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 -1.3617062999 1.4691416343 -0.2223889079
C 6.0 -3.4500820390 3.2221818581 0.3312760550
S 16.0 -2.1818102190 2.9183511467 -0.9402096289
C 6.0 -2.3386370189 0.3326053266 0.0529809317
H 1.0 -0.8495059439 1.7733544683 0.6967385473
H 1.0 -0.5867570042 1.1288349855 -0.9171849891
C 6.0 -3.6203880832 0.7304787348 0.7891267596
H 1.0 -1.8149373285 -0.4347966441 0.6371933946
H 1.0 -2.6124899226 -0.1562821536 -0.8909438711
C 6.0 -3.5761756449 2.1305576201 1.3888112821
H 1.0 -2.7486019776 2.2032272409 2.1057604669
H 1.0 -4.4920345594 2.3055013694 1.9661426371
H 1.0 -3.2345473948 4.1813120044 0.8131823034
H 1.0 -4.4056166680 3.3368424377 -0.1923268391
H 1.0 -4.4697141929 0.6622314585 0.0970265108
H 1.0 -3.8189726040 -0.0001978916 1.5823184633
$END
to here -----

Results of geometrical optimization...
HOMO (-5.63 eV):



LUMO (+1.31 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/