kyoroski: [GAMESS] 1-boracyclooct-2-ene (1-ボラシクロオクト-2-エン)

2011/02/16

[GAMESS] 1-boracyclooct-2-ene (1-ボラシクロオクト-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-boracyclooct-2-ene (1-ボラシクロオクト-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 -4.5258752679 3.0182655540 -0.0803717406
C 6.0 -5.3413723731 2.0764835137 -0.5766087272
C 6.0 -4.9885628694 0.9698470030 -1.5249506456
C 6.0 -2.1386197543 2.0165718355 -0.0671119697
B 5.0 -3.0582286341 3.2176944804 -0.3197548479
H 1.0 -4.9773579753 3.7569285405 0.5837239891
H 1.0 -6.3870232351 2.1063816476 -0.2719844702
C 6.0 -1.9691162362 1.1007201132 -1.2799648080
H 1.0 -2.4452538376 1.4578912186 0.8249031891
H 1.0 -1.1457511573 2.4265539431 0.1628489636
C 6.0 -4.2131754336 -0.1519154415 -0.8373385140
H 1.0 -5.9345455752 0.5569625325 -1.8999942281
H 1.0 -4.4759103841 1.3607745089 -2.4095870661
C 6.0 -2.7340082106 -0.2207092059 -1.2154055441
H 1.0 -2.6447854025 -0.7070560921 -2.1953532795
H 1.0 -2.2317620157 -0.8895438251 -0.5045489777
H 1.0 -0.9045971843 0.8454595073 -1.3692559571
H 1.0 -2.2140611957 1.6324525925 -2.2068418028
H 1.0 -4.3069292075 -0.0858177723 0.2540841133
H 1.0 -4.6660149346 -1.1136672483 -1.1119956215
H 1.0 -2.6560112726 4.1909342040 -0.6642684681
$END
to here -----

Results of geometrical optimization...
HOMO (-6.59 eV):