kyoroski: [GAMESS] 1-oxacyclooct-2-ene (1-オキサシクロオクト-2-エン)

2011/01/17

[GAMESS] 1-oxacyclooct-2-ene (1-オキサシクロオクト-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-oxacyclooct-2-ene (1-オキサシクロオクト-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 -1.5285969545 2.7875794082 -0.3130364682
O 8.0 -2.8182911877 2.3762790800 -0.4820336300
C 6.0 -1.0805098488 4.0368192895 -0.4825762537
H 1.0 -0.8803792184 1.9514284521 -0.0808578516
C 6.0 -3.6013522632 2.6532857240 0.6783426415
C 6.0 -1.8560229037 5.2662510389 -0.8611206772
H 1.0 -0.0082632746 4.1910305667 -0.3663995427
C 6.0 -3.1667802821 5.5622860585 -0.1181916207
H 1.0 -2.0192130958 5.2671129363 -1.9458556250
H 1.0 -1.1906166788 6.1188935499 -0.6669678386
C 6.0 -4.3689125195 4.7472058476 -0.6018425923
H 1.0 -3.0312878220 5.4754261718 0.9661584892
H 1.0 -3.3990769985 6.6191780811 -0.3071784844
C 6.0 -4.7538718468 3.5746059716 0.3033949494
H 1.0 -5.2271324669 3.9461543035 1.2200170474
H 1.0 -5.5171986802 2.9895260963 -0.2249894582
H 1.0 -4.2052868171 4.3910148522 -1.6261602062
H 1.0 -5.2409624944 5.4120291120 -0.6546812285
H 1.0 -3.0135835062 3.0891885319 1.4980944289
H 1.0 -3.9991240622 1.7021238515 1.0505110291
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.33 eV):