kyoroski: [GAMESS] 1-thiacyclohex-2-ene (1-チアシクロヘキス-2-エン)

2011/01/21

[GAMESS] 1-thiacyclohex-2-ene (1-チアシクロヘキス-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-thiacyclohex-2-ene (1-チアシクロヘキス-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 -1.3657314954 2.7949939896 -0.0066493883
S 16.0 -2.9484550060 2.2947704218 0.4623870030
C 6.0 -1.0652921522 4.0159784881 -0.4669430426
H 1.0 -0.5738861925 2.0565633208 0.0920778349
C 6.0 -3.9663769034 3.5898610834 -0.2995380266
C 6.0 -2.0165606122 5.1603023465 -0.6544929997
H 1.0 -0.0319109203 4.2154382765 -0.7430966644
C 6.0 -3.3899016734 4.9675926734 -0.0148882112
H 1.0 -3.3242181253 5.1337550659 1.0684914174
H 1.0 -4.0713535319 5.7347887073 -0.4020547399
H 1.0 -2.1370888545 5.3275181302 -1.7318631201
H 1.0 -1.5633430016 6.0703650048 -0.2439804481
H 1.0 -4.0330689010 3.4099438018 -1.3780336702
H 1.0 -4.9779724187 3.5148553963 0.1116949738
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.81 eV):