kyoroski: [GAMESS] 1-thiacycloprop-2-ene (1-チアシクロプロプ-2-エン)

2011/01/24

[GAMESS] 1-thiacycloprop-2-ene (1-チアシクロプロプ-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 1-thiacycloprop-2-ene (1-チアシクロプロプ-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 -1.5626550752 2.3928425107 -0.0878860447
S 16.0 -3.1974719303 2.8142315983 0.0910442219
C 6.0 -1.7899043449 3.6455019154 -0.3672019500
H 1.0 -1.3941058439 4.5868134522 -0.6763068814
H 1.0 -0.8531606284 1.6020011058 -0.0106638575
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.33 eV):