kyoroski: [GAMESS] 1-boracyclobut-2-ene (1-ボラシクロブト-2-エン)

2010/12/26

[GAMESS] 1-boracyclobut-2-ene (1-ボラシクロブト-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-boracyclobut-2-ene (1-ボラシクロブト-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 -3.2488857153 2.8028278683 0.0135486169
C 6.0 -4.5939217464 2.7856950861 -0.0134464482
B 5.0 -4.6728547778 1.2762128158 -0.0254263776
C 6.0 -3.1323844168 1.2953724848 0.0266038193
H 1.0 -2.7039588528 0.8547326434 0.9337434232
H 1.0 -2.6437270197 0.8424381404 -0.8431887116
H 1.0 -2.5066571472 3.5953435634 0.0296877770
H 1.0 -5.3560011182 3.5598429550 -0.0301483773
H 1.0 -5.4712471354 0.5085981454 -0.0570706666
$END
to here -----

Results of geometrical optimization...
HOMO (-7.16 eV):