kyoroski: [GAMESS] 1-boracyclohept-1-ene (1-ボラシクロヘプト-1-エン)

2011/01/08

[GAMESS] 1-boracyclohept-1-ene (1-ボラシクロヘプト-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-boracyclohept-1-ene (1-ボラシクロヘプト-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 -0.98410 7.59213 9.87699
C 6.0 0.34773 8.33097 9.77307
C 6.0 1.52540 7.44902 9.36689
H 1.0 0.57309 8.75677 10.75904
H 1.0 0.25928 9.17972 9.08296
B 5.0 -1.59186 7.18723 8.56894
C 6.0 -0.99592 6.48070 7.59828
C 6.0 0.40375 5.94690 7.61652
C 6.0 1.48833 6.97884 7.91524
H 1.0 0.60775 5.52999 6.62178
H 1.0 0.46579 5.10355 8.31492
H 1.0 1.38819 7.84140 7.24411
H 1.0 2.45915 6.52099 7.68699
H 1.0 1.59958 6.58623 10.04037
H 1.0 2.44491 8.03091 9.50792
H 1.0 -1.58155 6.23694 6.71277
H 1.0 -1.69680 8.26191 10.37537
H 1.0 -0.89211 6.71324 10.52659
$END
to here -----

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