kyoroski: [GAMESS] 1-azacyclobut-2-ene (1-アザシクロブト-2-エン)

2010/12/21

[GAMESS] 1-azacyclobut-2-ene (1-アザシクロブト-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-azacyclobut-2-ene (1-アザシクロブト-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
N 7.0 -0.9405167151 2.3976961945 -2.5602477651
C 6.0 -2.2286728638 1.8539852781 -2.8850010076
C 6.0 -0.7520892309 1.5280603024 -1.5949254867
H 1.0 -0.8979007560 3.3977883713 -2.3846004947
C 6.0 -1.8717889817 0.8196673435 -1.8586183260
H 1.0 -2.2918936005 1.5311208615 -3.9279353774
H 1.0 -3.0507876049 2.5353927115 -2.6447865714
H 1.0 -2.3609853427 -0.0519933254 -1.4528006502
H 1.0 0.0227143343 1.4005080407 -0.8352064410
$END
to here -----

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