kyoroski: [GAMESS] 1-oxacyclohept-2-ene (1-オキサシクロヘプト-2-エン)

2011/01/28

[GAMESS] 1-oxacyclohept-2-ene (1-オキサシクロヘプト-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-oxacyclohept-2-ene (1-オキサシクロヘプト-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 -1.5540576787 2.8001158852 -0.2270210506
O 8.0 -2.8294276601 2.3423540826 -0.3687372670
C 6.0 -1.1052776778 4.0458865901 -0.4180767619
H 1.0 -0.8830568059 1.9711603532 -0.0275868270
C 6.0 -3.8124158595 3.0649594623 0.3710283067
C 6.0 -1.9017602127 5.2310009275 -0.8683846546
H 1.0 -0.0336460227 4.2109588711 -0.3209970049
C 6.0 -3.2093309606 5.4758582115 -0.1252907248
H 1.0 -2.0877384533 5.1440808229 -1.9460542813
H 1.0 -1.2743927371 6.1226273877 -0.7423573503
C 6.0 -4.2369904006 4.3625541919 -0.3011522527
H 1.0 -5.1785603737 4.6967536426 0.1507512477
H 1.0 -4.4225907097 4.1953674063 -1.3684563636
H 1.0 -3.0085704413 5.6319429847 0.9422322482
H 1.0 -3.6460454738 6.4106599216 -0.4983797012
H 1.0 -4.6877126871 2.4071959084 0.4240666987
H 1.0 -3.4819888150 3.2232518245 1.4058349138
$END
to here -----

Results of geometrical optimization...
HOMO−１ (-7.70 eV):