kyoroski: [GAMESS] 1-azacyclopent-2-ene (1-アザシクロペント-2-エン)

2010/12/02

[GAMESS] 1-azacyclopent-2-ene (1-アザシクロペント-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-azacyclopent-2-ene (1-アザシクロペント-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
N 7.0 -0.8362856819 2.5544309098 -2.3618039481
C 6.0 -2.2261645026 2.8672742408 -2.6950130173
C 6.0 -0.7339416566 1.2443453268 -1.9675892191
H 1.0 -0.3405978449 3.2209856361 -1.7752709487
C 6.0 -1.8632242575 0.5662906670 -2.1840141308
C 6.0 -2.9012657700 1.4808030738 -2.7723273186
H 1.0 -2.2943423005 3.4084354851 -3.6436508057
H 1.0 -2.6770478008 3.4761789627 -1.9030184770
H 1.0 -3.1148727146 1.2003765474 -3.8088601123
H 1.0 -3.8326663572 1.4627762695 -2.1997877694
H 1.0 -2.0176439489 -0.4785444564 -1.9653747165
H 1.0 0.1872448441 0.8772211800 -1.5332106447
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.16 eV):