kyoroski: [GAMESS] 1-boracyclopent-2-ene (1-ボラシクロペント-2-エン)

2011/02/17

[GAMESS] 1-boracyclopent-2-ene (1-ボラシクロペント-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-boracyclopent-2-ene (1-ボラシクロペント-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 -4.4235269208 3.3705929080 -0.6263957176
C 6.0 -4.9859971994 2.2509086316 -1.0894361120
B 5.0 -4.0131994293 1.1225514245 -1.1563369762
C 6.0 -2.7885703467 1.6673004082 -0.4205836513
C 6.0 -2.9796829233 3.1799262318 -0.3055188820
H 1.0 -1.8580125752 1.4148099940 -0.9404120403
H 1.0 -2.7254172116 1.2216537335 0.5803264606
H 1.0 -2.3537163937 3.7194296572 -1.0232683807
H 1.0 -2.7423128590 3.5304294255 0.7033769443
H 1.0 -4.9372257365 4.3162300057 -0.5189310789
H 1.0 -6.0163983013 2.1679697365 -1.4073344470
H 1.0 -4.1460167093 0.1280498052 -1.6264328168
$END
to here -----

Results of geometrical optimization...
HOMO (-7.21 eV):