kyoroski: [GAMESS] 1-boracyclobut-1-ene (1-ボラシクロブト-1-エン)

2010/12/25

[GAMESS] 1-boracyclobut-1-ene (1-ボラシクロブト-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-boracyclobut-1-ene (1-ボラシクロブト-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 -0.42071 -1.38462 -0.06414
C 6.0 -1.94075 -1.27782 -0.29784
B 5.0 -0.40898 0.12740 -0.09739
H 1.0 0.12737 -1.88725 -0.86865
H 1.0 -0.13994 -1.84688 0.88859
C 6.0 -1.73500 0.21947 -0.30526
H 1.0 -2.55376 -1.67509 0.51890
H 1.0 -2.28682 -1.72082 -1.23837
H 1.0 -2.42051 1.05323 -0.43187
$END
to here -----

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