[GAMESS] thiacyclobutane (チアシクロブタン)

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 hiacyclobutane (チアシクロブタン) 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 -1.1863667616 1.4863639404 -0.2208870488
C 6.0 -3.1192251329 2.3538672741 0.4952321498
S 16.0 -2.0288550228 2.9880760541 -0.8220239015
C 6.0 -2.5513825605 0.9341674200 0.2557308400
H 1.0 -3.0912329438 0.3675184940 -0.5149292698
H 1.0 -2.5034762106 0.3028567635 1.1498002767
H 1.0 -4.1926038859 2.4524285590 0.3091069651
H 1.0 -2.8941579730 2.7665043958 1.4840478508
H 1.0 -0.4735364530 1.6800837508 0.5872136238
H 1.0 -0.6930753342 0.8817740661 -0.9874596222
$END
to here -----

Results of geometrical optimization...
HOMO (-5.82 eV):



LUMO (+0.27 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/