[GAMESS] thiacyclopropane (チアシクロプロパン)

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 thiacyclopropane (チアシクロプロパン) 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 -1.4235804318 1.8085197933 -0.0890794792
C 6.0 -2.8532638984 2.1338955270 0.2050248686
S 16.0 -1.9117610399 3.4234300035 -0.4468285744
H 1.0 -3.1539309884 2.2483483844 1.2393267576
H 1.0 -3.6184481100 1.7341094796 -0.4486740983
H 1.0 -1.2025078323 1.1841004621 -0.9461056009
H 1.0 -0.7379824973 1.6983768363 0.7418815794
$END
to here -----

Results of geometrical optimization...
HOMO (-6.04 eV):



LUMO (+0.33 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/