[GAMESS] thiacyclooctane (チアシクロオクタン)

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 thiacyclooctane (チアシクロオクタン) 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=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 -1.5363577483 1.6144747567 -0.1911423410
C 6.0 -3.1500822654 3.8991578571 -0.3309969112
S 16.0 -2.6497452333 2.4704116287 -1.3407497288
C 6.0 -2.1060730398 0.2889087185 0.3060270779
H 1.0 -1.2531144637 2.2558694199 0.6460253496
H 1.0 -0.6056054259 1.4098454105 -0.7326282205
C 6.0 -3.5618229166 0.2605331305 0.7797668224
H 1.0 -1.4625647070 -0.0725225052 1.1190670834
H 1.0 -2.0057592872 -0.4545989048 -0.4960770024
C 6.0 -3.9128213174 1.2388491446 1.8995227987
H 1.0 -4.2509120888 0.3743658926 -0.0654723444
H 1.0 -3.7420614943 -0.7545778444 1.1592617116
C 6.0 -4.5161500466 2.5711952578 1.4366848631
H 1.0 -3.0581347613 1.3989923630 2.5678122672
H 1.0 -4.6820225654 0.7491286139 2.5120804608
C 6.0 -3.4971426555 3.6712425796 1.1405084201
H 1.0 -2.5900078207 3.5308971971 1.7390521753
H 1.0 -3.9207921837 4.6186613813 1.5020337523
H 1.0 -2.3499721496 4.6447804767 -0.3953732205
H 1.0 -4.0192983861 4.3396427892 -0.8332090637
H 1.0 -5.1329931984 2.9338390325 2.2703651043
H 1.0 -5.2087257837 2.4281980607 0.5986053680
$END
to here -----

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



LUMO (+1.36 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/