kyoroski: [GAMESS] 1-oxacyclopent-2-ene (1-オキサシクロペント-2-エン)

2011/01/18

[GAMESS] 1-oxacyclopent-2-ene (1-オキサシクロペント-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-oxacyclopent-2-ene (1-オキサシクロペント-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
C 6.0 -1.5992925032 2.8378854415 -0.1003907933
O 8.0 -2.9032213327 2.7247042395 0.3287110640
C 6.0 -1.2494838516 4.0107244566 -0.6133046957
H 1.0 -0.9913961751 1.9624616438 0.0563304325
C 6.0 -3.5208371008 3.9473288207 -0.1273832740
C 6.0 -2.4192922211 4.9130817836 -0.5585874361
H 1.0 -2.2660846090 5.7028748145 0.1839056120
H 1.0 -2.6470416075 5.3762031765 -1.5226304365
H 1.0 -0.2663910744 4.2749890288 -0.9714335456
H 1.0 -4.1336841810 4.3631068410 0.6791727215
H 1.0 -4.1813170367 3.7008269601 -0.9674025595
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.01 eV):