[GAMESS] thiacyclopentane (チアシクロペンタン)

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 thiacyclopentane (チアシクロペンタン) 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 -1.2777793015 1.3856610342 -0.3677207388
C 6.0 -3.1705665860 2.7622250949 0.8112468927
S 16.0 -1.9383826380 3.0604809994 -0.4668215916
C 6.0 -2.4366991384 0.5003675619 0.0749972252
H 1.0 -0.4769150254 1.3676887982 0.3787057730
H 1.0 -0.8591274870 1.0667174194 -1.3262230592
C 6.0 -3.6306446225 1.3478511991 0.5167788650
H 1.0 -4.1193954627 0.9064090233 1.3929721449
H 1.0 -4.3833559060 1.3599132996 -0.2818811328
H 1.0 -2.1095700870 -0.1588562007 0.8872612369
H 1.0 -2.7431001944 -0.1606145948 -0.7456507543
H 1.0 -3.9916470966 3.4824537377 0.7528988386
H 1.0 -2.7006463168 2.8356337445 1.7959561091
$END
to here -----

Results of geometrical optimization...
HOMO (-5.66 eV):



LUMO (+1.12 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/