kyoroski: [GAMESS] 1-thiacyclobut-2-ene (1-チアシクロブト-2-エン)

2011/01/23

[GAMESS] 1-thiacyclobut-2-ene (1-チアシクロブト-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-thiacyclobut-2-ene (1-チアシクロブト-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 -1.6682331234 2.5356284419 -0.1783478509
S 16.0 -3.2942851490 2.3670627749 0.3908799191
C 6.0 -1.7029947337 3.8259702895 -0.5431652659
H 1.0 -0.8477623952 1.8175043554 -0.2282915163
C 6.0 -3.1422159952 4.0967179357 -0.1719792312
H 1.0 -3.2981927630 4.8365917080 0.6208931306
H 1.0 -3.8080184935 4.3523807981 -1.0038086874
H 1.0 -0.9477153902 4.4806235532 -0.9733782324
$END
to here -----

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