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

2011/02/14

[GAMESS] 1-boracyclopent-1-ene (1-ボラシクロペント-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-boracyclopent-1-ene (1-ボラシクロペンT-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 -1.38132 2.37061 0.08907
B 5.0 -2.56165 1.77309 -0.10226
C 6.0 -2.42681 0.28834 -0.17091
C 6.0 -1.00451 0.05195 0.33616
H 1.0 -2.54939 -0.05713 -1.20256
H 1.0 -3.16081 -0.21726 0.46290
C 6.0 -0.26731 1.38153 0.17902
H 1.0 -1.23511 3.44073 0.14142
H 1.0 0.38230 1.57632 1.03703
H 1.0 0.33466 1.40288 -0.73523
H 1.0 -0.50573 -0.76150 -0.20066
H 1.0 -1.03268 -0.23184 1.39655
$END
to here -----

Results of geometrical optimization...
HOMO (-5.14 eV):