kyoroski: [GAMESS] 1-boracyclohex-2-ene (1-ボラシクロヘキス-2-エン)

2011/02/18

[GAMESS] 1-boracyclohex-2-ene (1-ボラシクロヘキス-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-boracyclohex-2-ene (1-ボラシクロヘキス-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 -4.3393109291 3.2849516638 -0.7322293366
C 6.0 -5.0482215254 2.1908386757 -1.0474387604
B 5.0 -4.4455357549 0.8186664576 -1.1309954606
C 6.0 -2.3595139177 1.8300102391 -0.1299972110
C 6.0 -2.8769902688 3.2460666575 -0.3955046798
H 1.0 -2.3192074703 3.6940656677 -1.2269231984
H 1.0 -2.6897820985 3.8660010256 0.4882422669
H 1.0 -4.8293763033 4.2550841266 -0.7094783266
H 1.0 -6.1104909135 2.2814192538 -1.2605097930
C 6.0 -2.9148128778 0.8351495249 -1.1454041624
H 1.0 -2.5609805976 1.1074015559 -2.1487218060
H 1.0 -2.5330313944 -0.1701939413 -0.9364932991
H 1.0 -2.6528720888 1.5164378649 0.8807323761
H 1.0 -1.2643534915 1.8261448473 -0.1578460562
H 1.0 -5.0468572813 -0.1108042871 -1.1774772477
$END
to here -----

Results of geometrical optimization...
HOMO (-7.05 eV):