kyoroski: [GAMESS] 1-boracyclooct-1-ene (1-ボラシクロオクト-1-エン)

2011/02/15

[GAMESS] 1-boracyclooct-1-ene (1-ボラシクロオクト-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-boracyclooct-1-ene (1-ボラシクロオクト-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 -0.67450 7.44787 10.32038
C 6.0 0.48182 8.33118 9.84129
C 6.0 1.67628 7.54621 9.30028
H 1.0 0.84207 8.89844 10.70991
H 1.0 0.14963 9.07835 9.11129
C 6.0 -1.92967 7.53754 9.45217
H 1.0 -0.96223 7.79179 11.32340
H 1.0 -0.36685 6.40624 10.45665
B 5.0 -1.85755 7.18890 7.99430
H 1.0 -2.30046 8.56963 9.51567
H 1.0 -2.70924 6.91252 9.90560
C 6.0 -0.90857 6.56615 7.28071
C 6.0 0.37738 5.95606 7.74950
C 6.0 1.50772 6.97244 7.89269
H 1.0 0.67271 5.22678 6.98269
H 1.0 0.23715 5.36235 8.65744
H 1.0 1.39213 7.79080 7.17084
H 1.0 2.44983 6.47098 7.63513
H 1.0 1.94039 6.74154 9.99780
H 1.0 2.54125 8.22163 9.27747
H 1.0 -1.09059 6.45713 6.21098
$END
to here -----

Results of geometrical optimization...
HOMO (-5.03 eV):