kyoroski: [GAMESS] 1-thiacyclohept-2-ene (1-チアシクロヘプト-2-エン)

2011/01/22

[GAMESS] 1-thiacyclohept-2-ene (1-チアシクロヘプト-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 1-thiacyclohept-2-ene (1-チアシクロヘプト-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 -1.3311273016 2.7828209650 -0.2517760399
S 16.0 -2.8419252850 2.0777079180 -0.6851429751
C 6.0 -1.0342135899 4.0817329600 -0.3875115880
H 1.0 -0.5707035783 2.1052283299 0.1277052918
C 6.0 -3.9776508629 3.0532894778 0.3432705760
C 6.0 -1.9173357869 5.1615065398 -0.9408305842
H 1.0 -0.0338140914 4.3991808254 -0.0978654790
C 6.0 -3.1606691219 5.4551184660 -0.1028925261
H 1.0 -2.1877839695 4.9366794898 -1.9795108615
H 1.0 -1.3169657439 6.0797898128 -0.9836843775
C 6.0 -4.2847144700 4.4263752558 -0.2461042594
H 1.0 -5.1594985631 4.8251369741 0.2839632399
H 1.0 -4.5845262780 4.3385633093 -1.2980639428
H 1.0 -2.8906632135 5.5671474037 0.9547157010
H 1.0 -3.5598684807 6.4260468343 -0.4233939986
H 1.0 -4.9111621209 2.4832250784 0.4034958010
H 1.0 -3.5909405124 3.1371788338 1.3650451975
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.05 eV):