kyoroski: [GAMESS] 1-thiacyclooct-2-ene (1-チアシクロオクト-2-エン)

2011/01/19

[GAMESS] 1-thiacyclooct-2-ene (1-チアシクロオクト-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-thiacyclooct-2-ene (1-チアシクロオクト-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 -1.2697977011 2.7777195462 -0.3605082322
S 16.0 -2.7763599756 2.0391934896 -0.7523847681
C 6.0 -1.0061025061 4.0894513145 -0.4382961285
H 1.0 -0.4819620342 2.1072299352 -0.0260911360
C 6.0 -3.7555907930 2.5913169070 0.6770633224
C 6.0 -1.8780108656 5.2128863315 -0.9253444312
H 1.0 0.0019195651 4.3957921628 -0.1586433451
C 6.0 -3.1279994159 5.5348133194 -0.0947206230
H 1.0 -2.1261916125 5.0625888527 -1.9827993319
H 1.0 -1.2460632041 6.1122286616 -0.9099552634
C 6.0 -4.3891958923 4.7998798229 -0.5616170963
H 1.0 -2.9480823606 5.3927550407 0.9770475673
H 1.0 -3.3226007717 6.6080240989 -0.2263473894
C 6.0 -4.8214961236 3.6192259608 0.3117226562
H 1.0 -5.2452207520 4.0107069225 1.2457713571
H 1.0 -5.6510603219 3.1088406288 -0.1953614992
H 1.0 -4.2921054985 4.4810972327 -1.6061838831
H 1.0 -5.2218802931 5.5161005815 -0.5581673326
H 1.0 -3.1038682114 2.9879348628 1.4636200558
H 1.0 -4.2447941536 1.7096332515 1.1058226094
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.86 eV):