kyoroski: [GAMESS] 1-boracyclohept-2-ene (1-ボラシクロヘプト-2-エン)

2011/01/09

[GAMESS] 1-boracyclohept-2-ene (1-ボラシクロヘプト-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-boracyclohept-2-ene (1-ボラシクロヘプト-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 -4.4532585545 3.0808563399 -0.1793741825
C 6.0 -5.2798486691 2.1377839689 -0.6526252408
B 5.0 -4.9167989609 0.9952703641 -1.5512512119
C 6.0 -2.1643538269 1.9411301579 -0.1764516378
C 6.0 -2.9835615818 3.2009377022 -0.4444067634
H 1.0 -2.8247013108 3.5577852533 -1.4688066266
H 1.0 -2.5973437543 3.9909677493 0.2130047644
H 1.0 -4.8833659886 3.8682994252 0.4383806385
H 1.0 -6.3351621866 2.2119174948 -0.3928222845
C 6.0 -2.3839853203 0.8222209584 -1.1908579292
H 1.0 -2.3555194528 1.5714496653 0.8382317541
H 1.0 -1.1027339917 2.2187705714 -0.2092726636
C 6.0 -3.7441257854 0.1387382619 -1.0809250460
H 1.0 -3.7166175641 -0.7634589543 -1.7058103003
H 1.0 -3.9109519243 -0.2031728533 -0.0523064707
H 1.0 -1.6115782820 0.0608249374 -1.0226859972
H 1.0 -2.2307875420 1.1988019946 -2.2088692416
H 1.0 -5.4622118340 0.7863556706 -2.4928155744
$END
to here -----

Results of geometrical optimization...
HOMO (-6.99 eV):