[GAMESS] silacyclohexane (シラシクロヘキサン)

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 silacyclohexane (シラシクロヘキサン) 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
Si 14.0 -8.5883216043 5.4474218013 -0.0923293759
C 6.0 -8.1818849490 2.6219827648 -0.2625800116
C 6.0 -6.7455689642 5.3691028700 0.2914664475
C 6.0 -6.7436765495 2.7979733591 0.2509338351
C 6.0 -6.0736234448 4.0934340641 -0.2347852006
H 1.0 -5.0257124398 4.0917949219 0.0888334982
H 1.0 -6.0615970415 4.1026302090 -1.3326599357
H 1.0 -6.6180975569 5.4163020741 1.3793610597
H 1.0 -6.2468043619 6.2487103870 -0.1294123613
H 1.0 -6.1455885164 1.9476390554 -0.0980684239
H 1.0 -6.7333827022 2.7625128958 1.3474044909
C 6.0 -9.1568483290 3.6861612198 0.2596776359
H 1.0 -10.1468660628 3.5266800100 -0.1808278673
H 1.0 -9.2643736925 3.5693447876 1.3444742261
H 1.0 -8.7911403042 5.7651457894 -1.5286428288
H 1.0 -9.2892666507 6.4355057889 0.7660428736
H 1.0 -8.5473166431 1.6339073408 0.0424049694
H 1.0 -8.1751981661 2.6274529597 -1.3605251456
$END
to here -----

Results of geometrical optimization...
HOMO (-7.27 eV):



LUMO (+1.41 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/