kyoroski: [GAMESS] 1-thiacyclopent-2-ene (1-チアシクロペント-2-エン)

2011/01/20

[GAMESS] 1-thiacyclopent-2-ene (1-チアシクロペント-2-エン)

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 [GAMESS] 1-thiacyclopent-2-ene (1-チアシクロペント-2-エン) 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 -1.4368283716 2.7447599300 -0.0888398337
S 16.0 -3.0210484903 2.4882491134 0.5514702488
C 6.0 -1.2515810131 3.9634832162 -0.6026666392
H 1.0 -0.6737553542 1.9768409630 -0.0467081917
C 6.0 -3.6578514313 4.0492828525 -0.1454955040
C 6.0 -2.4331587326 4.8799990174 -0.5313720637
H 1.0 -2.2450708034 5.6618858199 0.2132356599
H 1.0 -2.6007400706 5.3750339613 -1.4937907869
H 1.0 -0.3068167913 4.2871295766 -1.0195605975
H 1.0 -4.2896480572 4.5703900919 0.5797602058
H 1.0 -4.2615425775 3.8171326644 -1.0290454085
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.05 eV):