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

2011/01/10

[GAMESS] 1-boracyclohex-1-ene (1-ボラシクロヘキス-1-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-1-ene (1-ボラシクロヘキス-1-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
Title goes here
C1
C 6.0 -0.49073 7.79890 9.62990
C 6.0 0.95474 7.30034 9.55142
B 5.0 -1.42036 7.05413 8.71651
C 6.0 -0.99252 6.24475 7.73626
C 6.0 0.46035 6.02622 7.42844
C 6.0 1.37751 7.04736 8.10673
H 1.0 1.34874 7.99261 7.55033
H 1.0 2.41355 6.69100 8.07403
H 1.0 -1.71635 5.71574 7.12141
H 1.0 1.62325 8.03369 10.01692
H 1.0 1.05362 6.37059 10.12559
H 1.0 -0.84393 7.70660 10.66341
H 1.0 -0.53030 8.86319 9.37017
H 1.0 0.61167 6.05476 6.36958
H 1.0 0.72081 5.06495 7.81960
$END
to here -----

Results of geometrical optimization...
HOMO (-5.06 eV):