kyoroski: [GAMESS] propargylsilane (プロパルギルシラン)

2011/04/05

[GAMESS] propargylsilane (プロパルギルシラン)

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 xx 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 -6.4946331113 1.7455754729 -0.0213282131
C 6.0 -5.3501330576 1.3810620222 -0.0276935405
C 6.0 -3.9532821335 0.9159485411 -0.0357393713
H 1.0 -3.7865843536 0.2724486991 0.8365908583
Si 14.0 -2.6853488428 2.2821155205 -0.0247512411
H 1.0 -3.7901920023 0.2892063218 -0.9190539335
H 1.0 -7.5106412931 2.0681179399 -0.0153436052
H 1.0 -2.8180838841 3.1319636053 1.1883332974
H 1.0 -2.8107030497 3.1431021557 -1.2308428102
H 1.0 -1.3165906585 1.7012856693 -0.0232674722
$END
to here -----

Results of geometrical optimization...
HOMO (-6.78 eV):